diff --git a/.github/workflows/workflow_json.yml b/.github/workflows/workflow_json.yml index 6b298077..43936987 100644 --- a/.github/workflows/workflow_json.yml +++ b/.github/workflows/workflow_json.yml @@ -4,6 +4,8 @@ on: pull_request_target: branches: - dev + paths-ignore: + - "assets/workflow_jsons/**" concurrency: group: "${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}" @@ -12,7 +14,6 @@ concurrency: jobs: generate-workflow-json: name: Create workflow JSON using bioflow-insight - if: github.actor != 'nf-core-bot' runs-on: ubuntu-latest steps: - uses: actions/checkout@8e8c483db84b4bee98b60c0593521ed34d9990e8 # v6 diff --git a/.nf-core.yml b/.nf-core.yml index 0744cb91..8ff74ad1 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -4,7 +4,7 @@ lint: - .github/CONTRIBUTING.md actions_schema_validation: false multiqc_config: false -nf_core_version: 3.5.1 +nf_core_version: 3.5.2 repository_type: pipeline template: author: Athanasios Baltzis, Jose Espinosa-Carrasco, Harshil Patel diff --git a/CHANGELOG.md b/CHANGELOG.md index 8bda8354..28892f4c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,10 +8,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### Enhancements & fixes - [[PR ##573](https://github.com/nf-core/proteinfold/pull/573)] - Adds affiliations for UNSW Structural Biology Facility (SBF). +- [[PR #588](https://github.com/nf-core/proteinfold/pulls/588)] - Add `--random_seed` for AF2, Boltz, and ColabFold, removing and replacing `--alphafold2_random_seed`. -| Old parameter | New parameter | -| ------------- | ------------- | -| | | +| Old parameter | New parameter | +| -------------------------- | --------------- | +| `--alphafold2_random_seed` | `--random_seed` | > **NB:** Parameter has been **updated** if both old and new parameter information is present. > **NB:** Parameter has been **added** if just the new parameter information is present. diff --git a/assets/workflow_jsons/metro_map.json b/assets/workflow_jsons/metro_map.json index b95f4dae..3715fda2 100644 --- a/assets/workflow_jsons/metro_map.json +++ b/assets/workflow_jsons/metro_map.json @@ -800,13 +800,13 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.DOWNLOAD_PDBMMCIF", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.DOWNLOAD_PDBMMCIF", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -818,13 +818,13 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_PDB_SEQRES", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_PDB_SEQRES", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -836,13 +836,13 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.COMBINE_UNIPROT", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.COMBINE_UNIPROT", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_MSA", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -872,7 +872,7 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.GUNZIP", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -884,7 +884,7 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.GUNZIP", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD2_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -902,13 +902,13 @@ }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -926,13 +926,13 @@ }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD2.RUN_ALPHAFOLD2_PRED", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, @@ -950,25 +950,25 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.UNZIP", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.GUNZIP", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.UNTAR", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.UNTAR", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.UNZIP", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.GUNZIP", + "B": "NFCORE_PROTEINFOLD.PREPARE_ALPHAFOLD3_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, @@ -980,13 +980,13 @@ }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD3.RUN_ALPHAFOLD3", - "B": "NFCORE_PROTEINFOLD.ALPHAFOLD3.MMCIF2PDB_TOP_RANKED", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, { "A": "NFCORE_PROTEINFOLD.ALPHAFOLD3.RUN_ALPHAFOLD3", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", + "B": "NFCORE_PROTEINFOLD.ALPHAFOLD3.MMCIF2PDB_TOP_RANKED", "color": "#EDC948", "condition": "requested_modes.contains(\"alphafold3\")" }, @@ -1028,15 +1028,15 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.GUNZIP" + "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.UNZIP" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.UNZIP" + "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.UNTAR" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.UNTAR" + "B": "NFCORE_PROTEINFOLD.PREPARE_COLABFOLD_DBS.ARIA2_UNCOMPRESS.GUNZIP" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.MULTIFASTA_TO_CSV", @@ -1044,15 +1044,15 @@ }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.MULTIFASTA_TO_CSV", @@ -1064,11 +1064,11 @@ }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" }, { "A": "NFCORE_PROTEINFOLD.COLABFOLD.COLABFOLD_BATCH", @@ -1120,15 +1120,15 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.GUNZIP" + "B": "NFCORE_PROTEINFOLD.ROSETTAFOLD_ALL_ATOM.RUN_ROSETTAFOLD_ALL_ATOM" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.UNZIP" + "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS" + "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.GUNZIP" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ARIA2", @@ -1136,7 +1136,7 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.ROSETTAFOLD_ALL_ATOM.RUN_ROSETTAFOLD_ALL_ATOM" + "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.ARIA2_UNCOMPRESS.UNZIP" }, { "A": "NFCORE_PROTEINFOLD.ROSETTAFOLD_ALL_ATOM.FASTA2YAML", @@ -1190,31 +1190,31 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.GUNZIP", + "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.UNZIP", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", + "B": "NFCORE_PROTEINFOLD.HELIXFOLD3.RUN_HELIXFOLD3", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.UNTAR", + "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ZSTD_DECOMPRESS", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.HELIXFOLD3.RUN_HELIXFOLD3", + "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.GUNZIP", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.UNZIP", + "B": "NFCORE_PROTEINFOLD.PREPARE_HELIXFOLD3_DBS.ARIA2_UNCOMPRESS.UNTAR", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, @@ -1226,19 +1226,19 @@ }, { "A": "NFCORE_PROTEINFOLD.HELIXFOLD3.RUN_HELIXFOLD3", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.HELIXFOLD3.RUN_HELIXFOLD3", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, { "A": "NFCORE_PROTEINFOLD.HELIXFOLD3.RUN_HELIXFOLD3", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH", + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT", "color": "#4E79A7", "condition": "requested_modes.contains(\"helixfold3\")" }, @@ -1272,11 +1272,11 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.ROSETTAFOLD2NA.RUN_ROSETTAFOLD2NA" + "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.GUNZIP" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.UNTAR" + "B": "NFCORE_PROTEINFOLD.ROSETTAFOLD2NA.RUN_ROSETTAFOLD2NA" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.ARIA2", @@ -1284,7 +1284,7 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.GUNZIP" + "B": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.UNTAR" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_ROSETTAFOLD2NA_DBS.ARIA2_UNCOMPRESS.ARIA2", @@ -1296,11 +1296,11 @@ }, { "A": "NFCORE_PROTEINFOLD.ROSETTAFOLD2NA.RUN_ROSETTAFOLD2NA", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" }, { "A": "NFCORE_PROTEINFOLD.ROSETTAFOLD2NA.RUN_ROSETTAFOLD2NA", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" }, { "A": "NFCORE_PROTEINFOLD.ROSETTAFOLD2NA.RUN_ROSETTAFOLD2NA", @@ -1352,11 +1352,11 @@ }, { "A": "NFCORE_PROTEINFOLD.PREPARE_BOLTZ_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.BOLTZ.RUN_BOLTZ" + "B": "NFCORE_PROTEINFOLD.PREPARE_BOLTZ_DBS.ARIA2_UNCOMPRESS.UNTAR" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_BOLTZ_DBS.ARIA2_UNCOMPRESS.ARIA2", - "B": "NFCORE_PROTEINFOLD.PREPARE_BOLTZ_DBS.ARIA2_UNCOMPRESS.UNTAR" + "B": "NFCORE_PROTEINFOLD.BOLTZ.RUN_BOLTZ" }, { "A": "NFCORE_PROTEINFOLD.PREPARE_BOLTZ_DBS.ARIA2_UNCOMPRESS.ARIA2", @@ -1384,15 +1384,15 @@ }, { "A": "NFCORE_PROTEINFOLD.BOLTZ.RUN_BOLTZ", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" }, { "A": "NFCORE_PROTEINFOLD.BOLTZ.RUN_BOLTZ", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.MULTIQC" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" }, { "A": "NFCORE_PROTEINFOLD.BOLTZ.RUN_BOLTZ", - "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.FOLDSEEK_EASYSEARCH" + "B": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT" }, { "A": "NFCORE_PROTEINFOLD.POST_PROCESSING.GENERATE_REPORT", diff --git a/assets/workflow_jsons/process_dependency_graph.json b/assets/workflow_jsons/process_dependency_graph.json index 40bfd083..d4ac8978 100644 --- a/assets/workflow_jsons/process_dependency_graph.json +++ b/assets/workflow_jsons/process_dependency_graph.json @@ -30,7 +30,7 @@ "PREPARE_ALPHAFOLD2_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "DOWNLOAD_PDBMMCIF", "shape": "ellipse", "xlabel": "", @@ -42,7 +42,7 @@ } }, { - "id": "", + "id": "", "name": "ARIA2_PDB_SEQRES", "shape": "ellipse", "xlabel": "", @@ -54,7 +54,7 @@ } }, { - "id": "", + "id": "", "name": "COMBINE_UNIPROT", "shape": "ellipse", "xlabel": "", @@ -68,64 +68,64 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" @@ -135,7 +135,7 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -147,7 +147,7 @@ } }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -159,7 +159,7 @@ } }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -171,7 +171,7 @@ } }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -183,7 +183,7 @@ } }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -197,64 +197,64 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "", "color": "#E15759", "condition": "requested_modes.contains(\"alphafold2\")" }, { - 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"B": "", + "A": "", + "B": "", "label": "ch_report_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_report_template" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_top_ranked_model" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_foldseek_db" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_config" } ], @@ -5484,23 +5484,23 @@ "PIPELINE_INITIALISATION": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_samplesheet = ch_samplesheet.map_modified { \u00a4139854438162432_1\u00a4 }", + "xlabel": "ch_samplesheet = ch_samplesheet.map_modified { \u00a4139743003693408_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_samplesheet.map_modified { \u00a4139854438162432_2\u00a4 }.splitFasta( record: [header: true, sequence: true], elem: 1 ).collectFile { sample_id, item ->\n [ '${cleanHeader(sample_id.toString())}_${cleanHeader(item['header'])}.fa', '>' + cleanHeader(item['header']) + '\\n' +item['sequence'] ]\n }.map_modified { \u00a4139854438162432_3\u00a4 }.set { ch_samplesheet }", + "xlabel": "ch_samplesheet.map_modified { \u00a4139743003693408_2\u00a4 }.splitFasta( record: [header: true, sequence: true], elem: 1 ).collectFile { sample_id, item ->\n [ '${cleanHeader(sample_id.toString())}_${cleanHeader(item['header'])}.fa', '>' + cleanHeader(item['header']) + '\\n' +item['sequence'] ]\n }.map_modified { \u00a4139743003693408_3\u00a4 }.set { ch_samplesheet }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -5508,7 +5508,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "before_text = '''\n-${colors.dim}----------------------------------------------------${colors.reset}-\n ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset}\n${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~$anti_slash_single$${colors.reset}\n${colors.blue} |\\\\ | |__ __ / ` / \\\\ |__) |__ ${colors.yellow}} {${colors.reset}\n${colors.blue} | \\\\| | \\\\__, \\\\__/ | \\\\ |___ ${colors.green}\\\\`-._,-`-,${colors.reset}\n ${colors.green}`._,._,$anti_slash_single$${colors.reset}\n${colors.purple} nf-core/proteinfold ${workflow.manifest.version}${colors.reset}\n-${colors.dim}----------------------------------------------------${colors.reset}-\n'''", @@ -5516,7 +5516,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "after_text = '''${workflow.manifest.doi ? '\\n* The pipeline\\n' : ''}${workflow.manifest.doi.tokenize(',').collect { doi -> ' https_link_doi.org/${doi.trim().replace('https_link_doi.org/','')}'}.join('\\n')}${workflow.manifest.doi ? '\\n' : ''}\n* The nf-core framework\n https_link_doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https_link_github.com/nf-core/proteinfold/blob/master/CITATIONS.md\n'''", @@ -5524,7 +5524,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "command = 'nextflow run ${workflow.manifest.name} -profile --input samplesheet.csv --outdir '", @@ -5532,7 +5532,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_samplesheet = channel.fromList(samplesheetToList(input, 'assets/schema_input.json'))", @@ -5540,7 +5540,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1", @@ -5548,58 +5548,58 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_samplesheet.map_modified { \u00a4139854438162432_0\u00a4 }", + "xlabel": "ch_samplesheet.map_modified { \u00a4139743003693408_0\u00a4 }", "fillcolor": "", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_samplesheet" } ], @@ -5612,7 +5612,7 @@ "UTILS_NFSCHEMA_PLUGIN": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "help_options = [\n beforeText: before_text,\n afterText: after_text,\n command: command,\n showHidden: show_hidden,\n fullHelp: help_full,\n ]", @@ -5620,7 +5620,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "validateOptions = [:]", @@ -5628,7 +5628,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "summary_options = [:]", @@ -5642,7 +5642,7 @@ "UTILS_NFCORE_PIPELINE": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "valid_config = checkConfigProvided()", @@ -5658,7 +5658,7 @@ "NFCORE_PROTEINFOLD": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_ALPHAFOLD2_DBS.out.versions)", @@ -5666,7 +5666,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(ALPHAFOLD2.out.multiqc_report.collect())", @@ -5674,7 +5674,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ALPHAFOLD2.out.versions)", @@ -5682,15 +5682,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_report_input = ch_report_input.mix(ALPHAFOLD2.out.pdb.map_modified { \u00a4139854452576080_0\u00a4 }.join(ALPHAFOLD2.out.msa).join(ALPHAFOLD2.out.pae)\n )", + "xlabel": "ch_report_input = ch_report_input.mix(ALPHAFOLD2.out.pdb.map_modified { \u00a4139743003410112_0\u00a4 }.join(ALPHAFOLD2.out.msa).join(ALPHAFOLD2.out.pae)\n )", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(ALPHAFOLD2.out.top_ranked_pdb)", @@ -5698,7 +5698,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_db", @@ -5706,7 +5706,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_full_dbs", @@ -5714,7 +5714,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_bfd_path", @@ -5722,7 +5722,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_small_bfd_path", @@ -5730,7 +5730,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_params_path", @@ -5738,7 +5738,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_mgnify_path", @@ -5746,7 +5746,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb70_path", @@ -5754,7 +5754,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_mmcif_path", @@ -5762,7 +5762,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_obsolete_path", @@ -5770,7 +5770,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniref30_path", @@ -5778,7 +5778,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniref90_path", @@ -5786,7 +5786,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_seqres_path", @@ -5794,7 +5794,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniprot_path", @@ -5802,7 +5802,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_bfd_link", @@ -5810,7 +5810,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_small_bfd_link", @@ -5818,7 +5818,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_params_link", @@ -5826,7 +5826,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_mgnify_link", @@ -5834,7 +5834,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb70_link", @@ -5842,7 +5842,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_mmcif_link", @@ -5850,7 +5850,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_obsolete_link", @@ -5858,7 +5858,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniref30_link", @@ -5866,7 +5866,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniref90_link", @@ -5874,7 +5874,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_pdb_seqres_link", @@ -5882,7 +5882,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniprot_sprot_link", @@ -5890,7 +5890,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_uniprot_trembl_link", @@ -5898,7 +5898,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_full_dbs", @@ -5906,7 +5906,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_mode", @@ -5914,7 +5914,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold2_model_preset", @@ -5922,7 +5922,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.uniref30_prefix", @@ -5930,7 +5930,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_ALPHAFOLD3_DBS.out.versions)", @@ -5938,7 +5938,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(ALPHAFOLD3.out.multiqc_report)", @@ -5946,7 +5946,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ALPHAFOLD3.out.versions)", @@ -5954,15 +5954,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_report_input = ch_report_input.mix(\n ALPHAFOLD3.out.pdb.map_modified { \u00a4139854452576080_1\u00a4 }.join(ALPHAFOLD3.out.msa).join(ALPHAFOLD3.out.pae)\n )", + "xlabel": "ch_report_input = ch_report_input.mix(\n ALPHAFOLD3.out.pdb.map_modified { \u00a4139743003410112_1\u00a4 }.join(ALPHAFOLD3.out.msa).join(ALPHAFOLD3.out.pae)\n )", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(ALPHAFOLD3.out.top_ranked_pdb)", @@ -5970,7 +5970,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_db", @@ -5978,7 +5978,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_params_path", @@ -5986,7 +5986,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_small_bfd_path", @@ -5994,7 +5994,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_mgnify_path", @@ -6002,7 +6002,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_pdb_mmcif_path", @@ -6010,7 +6010,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_uniref90_path", @@ -6018,7 +6018,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_pdb_seqres_path", @@ -6026,7 +6026,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_uniprot_path", @@ -6034,7 +6034,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_rnacentral_path", @@ -6042,7 +6042,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_nt_rna_path", @@ -6050,7 +6050,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_rfam_path", @@ -6058,7 +6058,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_small_bfd_link", @@ -6066,7 +6066,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_mgnify_link", @@ -6074,7 +6074,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_pdb_mmcif_link", @@ -6082,7 +6082,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_uniref90_link", @@ -6090,7 +6090,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_pdb_seqres_link", @@ -6098,7 +6098,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_uniprot_link", @@ -6106,7 +6106,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_rnacentral_link", @@ -6114,7 +6114,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_nt_rna_link", @@ -6122,7 +6122,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.alphafold3_rfam_link", @@ -6130,7 +6130,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_COLABFOLD_DBS_COLABFOLD.out.versions)", @@ -6138,7 +6138,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(COLABFOLD.out.multiqc_report)", @@ -6146,7 +6146,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(COLABFOLD.out.versions)", @@ -6154,15 +6154,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_report_input = ch_report_input.mix(COLABFOLD.out.pdb.map_modified { \u00a4139854452576080_2\u00a4 }.join(COLABFOLD.out.msa).join(COLABFOLD.out.pae)\n )", + "xlabel": "ch_report_input = ch_report_input.mix(COLABFOLD.out.pdb.map_modified { \u00a4139743003410112_2\u00a4 }.join(COLABFOLD.out.msa).join(COLABFOLD.out.pae)\n )", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(COLABFOLD.out.top_ranked_pdb)", @@ -6170,7 +6170,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_db", @@ -6178,7 +6178,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.use_msa_server", @@ -6186,7 +6186,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_alphafold2_params_path", @@ -6194,7 +6194,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_envdb_path", @@ -6202,7 +6202,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_uniref30_path", @@ -6210,7 +6210,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_alphafold2_params_link", @@ -6218,7 +6218,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_db_link", @@ -6226,7 +6226,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_uniref30_link", @@ -6234,7 +6234,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_create_index", @@ -6242,7 +6242,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_num_recycles", @@ -6250,7 +6250,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_ESMFOLD_DBS.out.versions)", @@ -6258,7 +6258,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(ESMFOLD.out.multiqc_report.collect())", @@ -6266,7 +6266,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ESMFOLD.out.versions)", @@ -6274,7 +6274,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_report_input = ch_report_input.mix(\n ESMFOLD.out.pdb.combine(ch_dummy_file).combine(ch_dummy_file_pae)\n )", @@ -6282,7 +6282,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(ESMFOLD.out.pdb)", @@ -6290,7 +6290,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esmfold_db", @@ -6298,7 +6298,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esmfold_params_path", @@ -6306,7 +6306,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esmfold_3B_v1", @@ -6314,7 +6314,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esm2_t36_3B_UR50D", @@ -6322,7 +6322,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esm2_t36_3B_UR50D_contact_regression", @@ -6330,7 +6330,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.esmfold_num_recycles", @@ -6338,7 +6338,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_ROSETTAFOLD_ALL_ATOM_DBS.out.versions)", @@ -6346,7 +6346,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(ROSETTAFOLD_ALL_ATOM.out.multiqc_report.collect())", @@ -6354,7 +6354,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ROSETTAFOLD_ALL_ATOM.out.versions)", @@ -6362,7 +6362,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_report_input = ch_report_input.mix(ROSETTAFOLD_ALL_ATOM.out.pdb.join(ROSETTAFOLD_ALL_ATOM.out.msa).join(ROSETTAFOLD_ALL_ATOM.out.pae)\n )", @@ -6370,7 +6370,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(ROSETTAFOLD_ALL_ATOM.out.pdb)", @@ -6378,7 +6378,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_db", @@ -6386,7 +6386,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_bfd_path", @@ -6394,7 +6394,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_uniref30_path", @@ -6402,7 +6402,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_pdb100_path", @@ -6410,7 +6410,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_paper_weights_path", @@ -6418,7 +6418,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_bfd_link", @@ -6426,7 +6426,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_uniref30_link", @@ -6434,7 +6434,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_pdb100_link", @@ -6442,7 +6442,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold_all_atom_paper_weights_link", @@ -6450,7 +6450,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.uniref30_prefix", @@ -6458,7 +6458,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_HELIXFOLD3_DBS.out.versions)", @@ -6466,7 +6466,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(HELIXFOLD3.out.multiqc_report.collect())", @@ -6474,7 +6474,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(HELIXFOLD3.out.versions)", @@ -6482,15 +6482,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_report_input = ch_report_input.mix(HELIXFOLD3.out.pdb.map_modified { \u00a4139854452576080_0\u00a4 }.join(HELIXFOLD3.out.msa).join(HELIXFOLD3.out.pae)\n )", + "xlabel": "ch_report_input = ch_report_input.mix(HELIXFOLD3.out.pdb.map_modified { \u00a4139743003410112_0\u00a4 }.join(HELIXFOLD3.out.msa).join(HELIXFOLD3.out.pae)\n )", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(HELIXFOLD3.out.top_ranked_pdb)", @@ -6498,7 +6498,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_db", @@ -6506,7 +6506,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniclust30_link", @@ -6514,7 +6514,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_ccd_preprocessed_link", @@ -6522,7 +6522,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_rfam_link", @@ -6530,7 +6530,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_init_models_link", @@ -6538,7 +6538,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_bfd_link", @@ -6546,7 +6546,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_small_bfd_link", @@ -6554,7 +6554,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniprot_sprot_link", @@ -6562,7 +6562,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniprot_trembl_link", @@ -6570,7 +6570,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_pdb_seqres_link", @@ -6578,7 +6578,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniref90_link", @@ -6586,7 +6586,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_mgnify_link", @@ -6594,7 +6594,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_pdb_mmcif_link", @@ -6602,7 +6602,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_obsolete_link", @@ -6610,7 +6610,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_maxit_src_link", @@ -6618,7 +6618,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniclust30_path", @@ -6626,7 +6626,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_ccd_preprocessed_path", @@ -6634,7 +6634,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_rfam_path", @@ -6642,7 +6642,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_init_models_path", @@ -6650,7 +6650,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_bfd_path", @@ -6658,7 +6658,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_small_bfd_path", @@ -6666,7 +6666,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniprot_path", @@ -6674,7 +6674,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_pdb_seqres_path", @@ -6682,7 +6682,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_uniref90_path", @@ -6690,7 +6690,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_mgnify_path", @@ -6698,7 +6698,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_pdb_mmcif_path", @@ -6706,7 +6706,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_obsolete_path", @@ -6714,7 +6714,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.helixfold3_maxit_src_path", @@ -6722,7 +6722,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.uniref30_prefix", @@ -6730,7 +6730,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_ROSETTAFOLD2NA_DBS.out.versions)", @@ -6738,7 +6738,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(ROSETTAFOLD2NA.out.multiqc_report.collect())", @@ -6746,7 +6746,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ROSETTAFOLD2NA.out.versions)", @@ -6754,15 +6754,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_report_input = ch_report_input.mix(\n ROSETTAFOLD2NA.out.pdb.map_modified { \u00a4139854452576080_3\u00a4 }.join(ROSETTAFOLD2NA.out.msa).join(ROSETTAFOLD2NA.out.pae)\n )", + "xlabel": "ch_report_input = ch_report_input.mix(\n ROSETTAFOLD2NA.out.pdb.map_modified { \u00a4139743003410112_3\u00a4 }.join(ROSETTAFOLD2NA.out.msa).join(ROSETTAFOLD2NA.out.pae)\n )", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(ROSETTAFOLD2NA.out.pdb)", @@ -6770,7 +6770,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_db", @@ -6778,7 +6778,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_bfd_path", @@ -6786,7 +6786,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_uniref30_path", @@ -6794,7 +6794,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_pdb100_path", @@ -6802,7 +6802,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_rna_path", @@ -6810,7 +6810,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_weights_path", @@ -6818,7 +6818,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_bfd_link", @@ -6826,7 +6826,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_uniref30_link", @@ -6834,7 +6834,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_pdb100_link", @@ -6842,7 +6842,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rosettafold2na_weights_link", @@ -6850,7 +6850,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rfam_full_region_link", @@ -6858,7 +6858,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rfam_cm_link", @@ -6866,7 +6866,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rnacentral_rfam_annotations_link", @@ -6874,7 +6874,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rnacentral_id_mapping_link", @@ -6882,7 +6882,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.rnacentral_sequences_link", @@ -6890,7 +6890,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_BOLTZ_DBS.out.versions)", @@ -6898,7 +6898,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(PREPARE_COLABFOLD_DBS_BOLTZ.out.versions)", @@ -6906,7 +6906,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = ch_multiqc.mix(BOLTZ.out.multiqc_report)", @@ -6914,7 +6914,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(BOLTZ.out.versions)", @@ -6922,7 +6922,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_report_input = ch_report_input.mix(\n BOLTZ.out.pdb.join(BOLTZ.out.msa).join(BOLTZ.out.pae)\n )", @@ -6930,7 +6930,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = ch_top_ranked_model.mix(BOLTZ.out.top_ranked_pdb)", @@ -6938,7 +6938,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz_db", @@ -6946,7 +6946,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz_ccd_path", @@ -6954,7 +6954,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz_model_path", @@ -6962,7 +6962,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_aff_path", @@ -6970,7 +6970,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_conf_path", @@ -6978,7 +6978,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_mols_path", @@ -6986,7 +6986,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz_ccd_link", @@ -6994,7 +6994,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz_model_link", @@ -7002,7 +7002,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_aff_link", @@ -7010,7 +7010,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_conf_link", @@ -7018,7 +7018,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.boltz2_mols_link", @@ -7026,7 +7026,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_db", @@ -7034,7 +7034,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.use_msa_server", @@ -7042,7 +7042,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_alphafold2_params_path", @@ -7050,7 +7050,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_envdb_path", @@ -7058,7 +7058,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_uniref30_path", @@ -7066,7 +7066,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_alphafold2_params_link", @@ -7074,7 +7074,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_db_link", @@ -7082,7 +7082,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_uniref30_link", @@ -7090,7 +7090,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.colabfold_create_index", @@ -7098,7 +7098,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "params.use_msa_server", @@ -7106,7 +7106,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_samplesheet = samplesheet", @@ -7114,7 +7114,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc = channel.empty()", @@ -7122,7 +7122,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -7130,7 +7130,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_report_input = channel.empty()", @@ -7138,7 +7138,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_model = channel.empty()", @@ -7146,7 +7146,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "requested_modes = params.mode.toLowerCase().split(',')", @@ -7154,7 +7154,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "requested_modes_size = requested_modes.size()", @@ -7162,7 +7162,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_dummy_file = channel.fromPath('$projectDir/assets/NO_FILE')", @@ -7170,7 +7170,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_dummy_file_pae = channel.fromPath('$projectDir/assets/NO_FILE_PAE')", @@ -7178,7 +7178,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_config = channel.fromPath('$projectDir/assets/multiqc_config.yml', checkIfExists: true).first()", @@ -7186,7 +7186,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_custom_config = params.multiqc_config ? channel.fromPath( params.multiqc_config ).first() : channel.empty()", @@ -7194,7 +7194,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_logo = params.multiqc_logo ? channel.fromPath( params.multiqc_logo ).first() : channel.empty()", @@ -7202,7 +7202,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file('$projectDir/assets/methods_description_template.yml', checkIfExists: true)", @@ -7210,7 +7210,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_report_template = channel.value(file('$projectDir/assets/report_template.html', checkIfExists: true))", @@ -7218,7 +7218,7 @@ "artificial": false }, { - 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"A": "", - "B": "", + "A": "", + "B": "", "label": "requested_modes" } ], @@ -9905,7 +9905,7 @@ "PREPARE_ALPHAFOLD2_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_bfd = channel.value(file(bfd_path, checkIfExists: true))", @@ -9913,7 +9913,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_small_bfd = channel.value(file('${projectDir}/assets/dummy_db'))", @@ -9921,7 +9921,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_bfd = channel.value(file('${projectDir}/assets/dummy_db'))", @@ -9929,7 +9929,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_small_bfd = channel.value(file(small_bfd_path, checkIfExists: true))", @@ -9937,7 +9937,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_params = channel.value(file(alphafold2_params_path, checkIfExists: true))", @@ -9945,7 +9945,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mgnify = channel.value(file(mgnify_path, checkIfExists: true))", @@ -9953,7 +9953,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb70 = channel.value(file(pdb70_path, checkIfExists: true))", @@ -9961,7 +9961,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mmcif_files = channel.value(file(pdb_mmcif_path, checkIfExists: true))", @@ -9969,7 +9969,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_obsolete = channel.value(file(pdb_obsolete_path, type: 'file', checkIfExists: true))", @@ -9977,7 +9977,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref30 = channel.value(file(alphafold2_uniref30_path, type: 'any', checkIfExists: true))", @@ -9985,7 +9985,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref90 = channel.value(file(uniref90_path, checkIfExists: true))", @@ -9993,7 +9993,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb_seqres = channel.value(file(pdb_seqres_path, checkIfExists: true))", @@ -10001,7 +10001,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniprot = channel.value(file(uniprot_path, checkIfExists: true))", @@ -10009,15 +10009,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139854438097520_0\u00a4 }", + "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139743003602304_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BFD.out.versions)", @@ -10025,7 +10025,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_small_bfd = ARIA2_SMALL_BFD.out.db", @@ -10033,7 +10033,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_SMALL_BFD.out.versions)", @@ -10041,15 +10041,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_params = ARIA2_ALPHAFOLD2_PARAMS.out.db.map_modified { \u00a4139854438097520_1\u00a4 }", + "xlabel": "ch_params = ARIA2_ALPHAFOLD2_PARAMS.out.db.map_modified { \u00a4139743003602304_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_ALPHAFOLD2_PARAMS.out.versions)", @@ -10057,7 +10057,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mgnify = ARIA2_MGNIFY.out.db", @@ -10065,7 +10065,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_MGNIFY.out.versions)", @@ -10073,15 +10073,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_pdb70 = ARIA2_PDB70.out.db.map_modified { \u00a4139854438097520_2\u00a4 }", + "xlabel": "ch_pdb70 = ARIA2_PDB70.out.db.map_modified { \u00a4139743003602304_2\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_PDB70.out.versions)", @@ -10089,7 +10089,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mmcif_files = DOWNLOAD_PDBMMCIF.out.ch_db", @@ -10097,7 +10097,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(DOWNLOAD_PDBMMCIF.out.versions)", @@ -10105,7 +10105,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_obsolete = ARIA2_OBSOLETE.out.db", @@ -10113,7 +10113,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_OBSOLETE.out.versions)", @@ -10121,15 +10121,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139854438097520_3\u00a4 }", + "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139743003602304_3\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF30.out.versions)", @@ -10137,7 +10137,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref90 = ARIA2_UNIREF90.out.db", @@ -10145,7 +10145,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF90.out.versions)", @@ -10153,15 +10153,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_pdb_seqres = ARIA2_PDB_SEQRES.out.downloaded_file.map_modified { \u00a4139854438097520_4\u00a4 }", + "xlabel": "ch_pdb_seqres = ARIA2_PDB_SEQRES.out.downloaded_file.map_modified { \u00a4139743003602304_4\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_PDB_SEQRES.out.versions)", @@ -10169,7 +10169,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIPROT_SPROT.out.versions)", @@ -10177,7 +10177,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIPROT_TREMBL.out.versions)", @@ -10185,7 +10185,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniprot = COMBINE_UNIPROT.out.ch_db", @@ -10193,7 +10193,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(COMBINE_UNIPROT.out.versions)", @@ -10201,7 +10201,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "DOWNLOAD_PDBMMCIF", "shape": "ellipse", "xlabel": "", @@ -10209,7 +10209,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_PDB_SEQRES", "shape": "ellipse", "xlabel": "", @@ -10217,7 +10217,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n pdb_seqres_link\n ]", @@ -10225,7 +10225,7 @@ "artificial": false }, { - 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"A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -11208,23 +11208,23 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139854438166704_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743003699648_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139854438166704_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743003699648_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -11232,15 +11232,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139854438166704_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743003699648_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -11248,15 +11248,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139854438166704_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743003699648_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -11264,15 +11264,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139854438166704_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743003699648_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -11280,15 +11280,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139854438166704_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743003699648_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -11296,7 +11296,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -11304,7 +11304,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n source_url\n ]", @@ -11314,58 +11314,58 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -11376,7 +11376,7 @@ "ALPHAFOLD2": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb = ch_pdb.mix(RUN_ALPHAFOLD2.out.pdb)", @@ -11384,7 +11384,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_pdb = ch_top_ranked_pdb.mix(RUN_ALPHAFOLD2.out.top_ranked_pdb)", @@ -11392,7 +11392,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_msa = ch_msa.mix(RUN_ALPHAFOLD2.out.msa)", @@ -11400,7 +11400,7 @@ "artificial": false }, { - 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"A": "", - "B": "", + "A": "", + "B": "", "label": "ch_msa" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_msa" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_msa" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_pae" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_pae" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_pae" } ], @@ -11899,7 +11899,7 @@ "PREPARE_ALPHAFOLD3_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_params = channel.value(file(alphafold3_params_path, checkIfExists: true))", @@ -11907,7 +11907,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_small_bfd = channel.value(file(small_bfd_path, checkIfExists: true))", @@ -11915,7 +11915,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mgnify = channel.value(file(mgnify_path, checkIfExists: true))", @@ -11923,7 +11923,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mmcif = channel.value(file(pdb_mmcif_path, checkIfExists: true))", @@ -11931,7 +11931,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref90 = channel.value(file(uniref90_path, checkIfExists: true))", @@ -11939,7 +11939,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb_seqres = channel.value(file(pdb_seqres_path, checkIfExists: true))", @@ -11947,7 +11947,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniprot = channel.value(file(uniprot_path, checkIfExists: true))", @@ -11955,7 +11955,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_rnacentral = channel.value(file(rnacentral_active_seq_path))", @@ -11963,7 +11963,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_nt_rna = channel.value(file(nt_rna_2023_02_23_path))", @@ -11971,7 +11971,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_rfam = channel.value(file(rfam_path))", @@ -11979,7 +11979,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_small_bfd = ARIA2_SMALL_BFD.out.db", @@ -11987,7 +11987,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_SMALL_BFD.out.versions)", @@ -11995,7 +11995,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_params = channel.value(file(alphafold3_params_path, checkIfExists: true))", @@ -12003,7 +12003,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mgnify = ARIA2_MGNIFY.out.db", @@ -12011,7 +12011,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_MGNIFY.out.versions)", @@ -12019,7 +12019,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mmcif = ARIA2_MMCIF.out.db", @@ -12027,7 +12027,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_MMCIF.out.versions)", @@ -12035,7 +12035,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_mmcif = DOWNLOAD_PDBMMCIF_AF3.out.ch_db", @@ -12043,7 +12043,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(DOWNLOAD_PDBMMCIF_AF3.out.versions)", @@ -12051,7 +12051,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref90 = ARIA2_UNIREF90.out.db", @@ -12059,7 +12059,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF90.out.versions)", @@ -12067,7 +12067,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb_seqres = ARIA2_PDB_SEQRES.out.db", @@ -12075,7 +12075,7 @@ "artificial": false }, { - 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"id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139854450109776_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743003832928_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -12753,15 +12753,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139854450109776_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743003832928_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -12769,15 +12769,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139854450109776_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743003832928_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -12785,15 +12785,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139854450109776_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743003832928_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -12801,15 +12801,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139854450109776_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743003832928_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -12817,7 +12817,7 @@ "artificial": false }, { - 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"id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139853607693456_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743002537680_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -13700,15 +13700,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139853607693456_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743002537680_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -13716,15 +13716,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139853607693456_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743002537680_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -13732,15 +13732,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139853607693456_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743002537680_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -13748,15 +13748,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607693456_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743002537680_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -13764,7 +13764,7 @@ "artificial": false }, { - 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"id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "COLABFOLD_BATCH.out.pdb.map_modified { \u00a4139854438155856_1\u00a4 }.set { ch_pdb_final }", + "xlabel": "COLABFOLD_BATCH.out.pdb.map_modified { \u00a4139743003689616_1\u00a4 }.set { ch_pdb_final }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "COLABFOLD_BATCH.out.multiqc.map_modified { \u00a4139854438155856_2\u00a4 }.toSortedList().map_modified { \u00a4139854438155856_3\u00a4 }.set { ch_multiqc_report }", + "xlabel": "COLABFOLD_BATCH.out.multiqc.map_modified { \u00a4139743003689616_2\u00a4 }.toSortedList().map_modified { \u00a4139743003689616_3\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_CSV.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - 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"A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MMSEQS_COLABFOLDSEARCH.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_CSV.out.input_csv" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MMSEQS_COLABFOLDSEARCH.out.a3m" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.top_ranked_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.top_ranked_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.multiqc" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COLABFOLD_BATCH.out.multiqc" } ], @@ -14226,7 +14226,7 @@ "PREPARE_ESMFOLD_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_params = channel.value(file(esmfold_params_path, checkIfExists: true ))", @@ -14234,15 +14234,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_params = ARIA2_ESMFOLD_3B_V1.out.downloaded_file.map_modified { \u00a4139854438102656_0\u00a4 }.mix(\n ARIA2_ESM2_T36_3B_UR50D.out.downloaded_file.map_modified { \u00a4139854438102656_0\u00a4 },\n ARIA2_ESM2_T36_3B_UR50D_CONTACT_REGRESSION.out.downloaded_file.map_modified { \u00a4139854438102656_0\u00a4 }).collect()", + "xlabel": "ch_params = ARIA2_ESMFOLD_3B_V1.out.downloaded_file.map_modified { \u00a4139743003603936_0\u00a4 }.mix(\n ARIA2_ESM2_T36_3B_UR50D.out.downloaded_file.map_modified { \u00a4139743003603936_0\u00a4 },\n ARIA2_ESM2_T36_3B_UR50D_CONTACT_REGRESSION.out.downloaded_file.map_modified { \u00a4139743003603936_0\u00a4 }).collect()", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_ESMFOLD_3B_V1.out.versions)", @@ -14250,7 +14250,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_ESMFOLD_3B_V1", "shape": "ellipse", "xlabel": "", @@ -14258,7 +14258,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n esmfold_3B_v1\n ]", @@ -14266,7 +14266,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_ESM2_T36_3B_UR50D", "shape": "ellipse", "xlabel": "", @@ -14274,7 +14274,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n esm2_t36_3B_UR50D\n ]", @@ -14282,7 +14282,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_ESM2_T36_3B_UR50D_CONTACT_REGRESSION", "shape": "ellipse", "xlabel": "", @@ -14290,7 +14290,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n esm2_t36_3B_UR50D_contact_regression\n ]", @@ -14298,7 +14298,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -14308,48 +14308,48 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_ESMFOLD_3B_V1.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_ESM2_T36_3B_UR50D.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_ESM2_T36_3B_UR50D_CONTACT_REGRESSION.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_ESMFOLD_3B_V1.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -14358,7 +14358,7 @@ "ESMFOLD": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(MULTIFASTA_TO_SINGLEFASTA.out.versions)", @@ -14366,7 +14366,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(RUN_ESMFOLD.out.versions)", @@ -14374,7 +14374,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "MULTIFASTA_TO_SINGLEFASTA", "shape": "ellipse", "xlabel": "", @@ -14382,15 +14382,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input_by_entity_count.multimer.map_modified { \u00a4139854438155424_1\u00a4 }", + "xlabel": "ch_input_by_entity_count.multimer.map_modified { \u00a4139743003689952_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "RUN_ESMFOLD", "shape": "ellipse", "xlabel": "", @@ -14398,15 +14398,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input_by_entity_count.monomer.map_modified { \u00a4139854438155424_2\u00a4 }.mix(MULTIFASTA_TO_SINGLEFASTA.out.input_fasta)", + "xlabel": "ch_input_by_entity_count.monomer.map_modified { \u00a4139743003689952_2\u00a4 }.mix(MULTIFASTA_TO_SINGLEFASTA.out.input_fasta)", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_ESMFOLD.out.pdb, 'esmfold').set { ch_pdb_final }", @@ -14414,81 +14414,81 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_samplesheet.map_modified { \u00a4139854438155424_0\u00a4 }.branch { it ->\n multimer: it[2] > 1\n monomer: it[2] <= 1\n }.set { ch_input_by_entity_count }", + "xlabel": "ch_samplesheet.map_modified { \u00a4139743003689952_0\u00a4 }.branch { it ->\n multimer: it[2] > 1\n monomer: it[2] <= 1\n }.set { ch_input_by_entity_count }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ESMFOLD.out.multiqc.map_modified { \u00a4139854438155424_3\u00a4 }.toSortedList().map_modified { \u00a4139854438155424_4\u00a4 }.set { ch_multiqc_report }", + "xlabel": "RUN_ESMFOLD.out.multiqc.map_modified { \u00a4139743003689952_3\u00a4 }.toSortedList().map_modified { \u00a4139743003689952_4\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_SINGLEFASTA.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ESMFOLD.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input_by_entity_count" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_SINGLEFASTA.out.input_fasta" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input_by_entity_count" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ESMFOLD.out.multiqc" } ], @@ -14497,7 +14497,7 @@ "PREPARE_ROSETTAFOLD_ALL_ATOM_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_bfd = channel.value(file(rosettafold_all_atom_bfd_path, checkIfExists: true))", @@ -14505,7 +14505,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref30 = channel.value(file(rosettafold_all_atom_uniref30_path, checkIfExists: true))", @@ -14513,7 +14513,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb100 = channel.value(file(rosettafold_all_atom_pdb100_path, checkIfExists: true))", @@ -14521,7 +14521,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_rfaa_paper_weights = channel.value(file(rosettafold_all_atom_paper_weights_path, checkIfExists: true))", @@ -14529,15 +14529,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139854459944352_0\u00a4 }", + "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139743003604896_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BFD.out.versions)", @@ -14545,15 +14545,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139854459944352_1\u00a4 }", + "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139743003604896_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF30.out.versions)", @@ -14561,15 +14561,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_pdb100 = ARIA2_PDB100.out.db.map_modified { \u00a4139854459944352_1\u00a4 }", + "xlabel": "ch_pdb100 = ARIA2_PDB100.out.db.map_modified { \u00a4139743003604896_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_PDB100.out.versions)", @@ -14577,7 +14577,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_rfaa_paper_weights = ARIA2_WEIGHTS.out.db", @@ -14585,7 +14585,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_WEIGHTS.out.versions)", @@ -14593,7 +14593,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -14603,103 +14603,103 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" } ], @@ -14707,23 +14707,23 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607194784_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743004084368_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139853607194784_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743004084368_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -14731,15 +14731,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139853607194784_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743004084368_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -14747,15 +14747,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139853607194784_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743004084368_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -14763,15 +14763,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139853607194784_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743004084368_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -14779,15 +14779,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607194784_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743004084368_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -14795,7 +14795,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -14803,7 +14803,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n source_url\n ]", @@ -14813,58 +14813,58 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -14875,7 +14875,7 @@ "ROSETTAFOLD_ALL_ATOM": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_report = channel.empty()", @@ -14883,7 +14883,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(RUN_ROSETTAFOLD_ALL_ATOM.out.versions)", @@ -14891,7 +14891,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "FASTA2YAML", "shape": "ellipse", "xlabel": "", @@ -14899,7 +14899,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.fasta", @@ -14907,7 +14907,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "RUN_ROSETTAFOLD_ALL_ATOM", "shape": "ellipse", "xlabel": "", @@ -14915,23 +14915,23 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_rosetta_all_atom_in.map_modified { \u00a4139854438156096_1\u00a4 }", + "xlabel": "ch_rosetta_all_atom_in.map_modified { \u00a4139743640276720_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_rosetta_all_atom_in.map_modified { \u00a4139854438156096_2\u00a4 }", + "xlabel": "ch_rosetta_all_atom_in.map_modified { \u00a4139743640276720_2\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_ROSETTAFOLD_ALL_ATOM.out.pdb, 'rosettafold_all_atom').set { ch_pdb_final }", @@ -14939,7 +14939,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_ROSETTAFOLD_ALL_ATOM.out.msa, 'rosettafold_all_atom').set { ch_msa_final }", @@ -14947,7 +14947,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_ROSETTAFOLD_ALL_ATOM.out.pae, 'rosettafold_all_atom').set { ch_pae_final }", @@ -14955,7 +14955,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_samplesheet.branch { it ->\n fasta: it[1].extension == 'fasta' $OR$ it[1].extension == 'fa'\n yaml: it[1].extension == 'yaml'\n }.set{ch_input}", @@ -14963,81 +14963,81 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input.yaml.map_modified { \u00a4139854438156096_0\u00a4 }.mix(FASTA2YAML.out.yaml.join(FASTA2YAML.out.fasta)).set{ch_rosetta_all_atom_in}", + "xlabel": "ch_input.yaml.map_modified { \u00a4139743640276720_0\u00a4 }.mix(FASTA2YAML.out.yaml.join(FASTA2YAML.out.fasta)).set{ch_rosetta_all_atom_in}", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ROSETTAFOLD_ALL_ATOM.out.multiqc.map_modified { \u00a4139854438156096_3\u00a4 }.toSortedList().map_modified { \u00a4139854438156096_4\u00a4 }.set { ch_multiqc_report }", + "xlabel": "RUN_ROSETTAFOLD_ALL_ATOM.out.multiqc.map_modified { \u00a4139743640276720_3\u00a4 }.toSortedList().map_modified { \u00a4139743640276720_4\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD_ALL_ATOM.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_rosetta_all_atom_in" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_rosetta_all_atom_in" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "FASTA2YAML.out.yaml" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "FASTA2YAML.out.fasta" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD_ALL_ATOM.out.multiqc" } ], @@ -15046,7 +15046,7 @@ "PREPARE_HELIXFOLD3_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniclust30 = channel.value(file(helixfold3_uniclust30_path, checkIfExists: true))", @@ -15054,7 +15054,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_ccd_preprocessed = channel.value(file(helixfold3_ccd_preprocessed_path, checkIfExists: true))", @@ -15062,7 +15062,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_rfam = channel.value(file(helixfold3_rfam_path, checkIfExists: true))", @@ -15070,7 +15070,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_bfd = channel.value(file(helixfold3_bfd_path, checkIfExists: true))", @@ -15078,7 +15078,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_small_bfd = channel.value(file(helixfold3_small_bfd_path, checkIfExists: true))", @@ -15086,7 +15086,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniprot = channel.value(file(helixfold3_uniprot_path, checkIfExists: true))", @@ -15094,7 +15094,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_pdb_seqres = channel.value(file(helixfold3_pdb_seqres_path, checkIfExists: true))", @@ -15102,7 +15102,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniref90 = channel.value(file(helixfold3_uniref90_path, checkIfExists: true))", @@ -15110,7 +15110,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_mgnify = channel.value(file(helixfold3_mgnify_path, checkIfExists: true))", @@ -15118,7 +15118,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_mmcif_files = channel.value(file(helixfold3_pdb_mmcif_path, checkIfExists: true))", @@ -15126,7 +15126,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_obsolete = channel.value(file(helixfold3_obsolete_path, checkIfExists: true))", @@ -15134,7 +15134,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_init_models = channel.value(file(helixfold3_init_models_path, checkIfExists: true))", @@ -15142,7 +15142,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniclust30 = ARIA2_UNICLUST30.out.db", @@ -15150,7 +15150,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNICLUST30.out.versions)", @@ -15158,7 +15158,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_ccd_preprocessed = ARIA2_CCD_PREPROCESSED.out.db", @@ -15166,7 +15166,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_CCD_PREPROCESSED.out.versions)", @@ -15174,7 +15174,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_rfam = ARIA2_RFAM.out.db", @@ -15182,7 +15182,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_RFAM.out.versions)", @@ -15190,7 +15190,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_bfd = ARIA2_BFD.out.db", @@ -15198,7 +15198,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BFD.out.versions)", @@ -15206,7 +15206,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_small_bfd = ARIA2_SMALL_BFD.out.db", @@ -15214,7 +15214,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_SMALL_BFD.out.versions)", @@ -15222,7 +15222,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniref90 = ARIA2_UNIREF90.out.db", @@ -15230,7 +15230,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF90.out.versions)", @@ -15238,7 +15238,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_mgnify = ARIA2_MGNIFY.out.db", @@ -15246,7 +15246,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_MGNIFY.out.versions)", @@ -15254,7 +15254,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_mmcif_files = DOWNLOAD_PDBMMCIF.out.ch_db", @@ -15262,7 +15262,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(DOWNLOAD_PDBMMCIF.out.versions)", @@ -15270,7 +15270,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_obsolete = ARIA2_OBSOLETE.out.db", @@ -15278,7 +15278,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_OBSOLETE.out.versions)", @@ -15286,7 +15286,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_init_models = ARIA2_INIT_MODELS.out.db", @@ -15294,7 +15294,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_INIT_MODELS.out.versions)", @@ -15302,15 +15302,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_helixfold3_pdb_seqres = ARIA2_PDB_SEQRES.out.downloaded_file.map_modified { \u00a4139854438104192_0\u00a4 }", + "xlabel": "ch_helixfold3_pdb_seqres = ARIA2_PDB_SEQRES.out.downloaded_file.map_modified { \u00a4139743003604992_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_PDB_SEQRES.out.versions)", @@ -15318,7 +15318,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIPROT_SPROT.out.versions)", @@ -15326,7 +15326,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIPROT_TREMBL.out.versions)", @@ -15334,7 +15334,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_uniprot = COMBINE_UNIPROT.out.ch_db", @@ -15342,7 +15342,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(COMBINE_UNIPROT.out.versions)", @@ -15350,7 +15350,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_maxit_src = ARIA2_MAXIT.out.db", @@ -15358,7 +15358,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_MAXIT.out.versions)", @@ -15366,7 +15366,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "DOWNLOAD_PDBMMCIF", "shape": "ellipse", "xlabel": "", @@ -15374,7 +15374,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_PDB_SEQRES", "shape": "ellipse", "xlabel": "", @@ -15382,7 +15382,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n helixfold3_pdb_seqres_link\n ]", @@ -15390,7 +15390,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "COMBINE_UNIPROT", "shape": "ellipse", "xlabel": "", @@ -15398,7 +15398,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_helixfold3_maxit_src = channel.value(file(helixfold3_maxit_src_path, checkIfExists: true))", @@ -15406,7 +15406,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -15416,1238 +15416,1238 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - 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"A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -16655,23 +16655,23 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607295824_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743004218224_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139853607295824_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743004218224_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -16679,15 +16679,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139853607295824_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743004218224_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -16695,15 +16695,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139853607295824_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743004218224_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -16711,15 +16711,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139853607295824_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743004218224_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -16727,15 +16727,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607295824_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743004218224_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -16743,7 +16743,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -16751,7 +16751,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n source_url\n ]", @@ -16761,58 +16761,58 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -16823,7 +16823,7 @@ "HELIXFOLD3": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb = channel.empty()", @@ -16831,7 +16831,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_top_ranked_pdb = channel.empty()", @@ -16839,7 +16839,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_report = channel.empty()", @@ -16847,7 +16847,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb = ch_pdb.mix(RUN_HELIXFOLD3.out.pdb)", @@ -16855,7 +16855,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(RUN_HELIXFOLD3.out.versions)", @@ -16863,7 +16863,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "FASTA2JSON", "shape": "ellipse", "xlabel": "", @@ -16871,7 +16871,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.fasta", @@ -16879,7 +16879,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "RUN_HELIXFOLD3", "shape": "ellipse", "xlabel": "", @@ -16887,7 +16887,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.json.mix(FASTA2JSON.out.json)", @@ -16895,7 +16895,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_HELIXFOLD3.out.msa, 'helixfold3').set { ch_msa_final }", @@ -16903,7 +16903,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "modeChannel(RUN_HELIXFOLD3.out.pae, 'helixfold3').set { ch_pae_final }", @@ -16911,7 +16911,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_samplesheet.branch { it ->\n fasta: it[1].extension == 'fasta' $OR$ it[1].extension == 'fa'\n json: it[1].extension == 'json'\n }.set { ch_input }", @@ -16919,94 +16919,94 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_HELIXFOLD3.out.multiqc.map_modified { \u00a4139854438160752_0\u00a4 }.toSortedList().map_modified { \u00a4139854438160752_1\u00a4 }.set { ch_multiqc_report }", + "xlabel": "RUN_HELIXFOLD3.out.multiqc.map_modified { \u00a4139743003691728_0\u00a4 }.toSortedList().map_modified { \u00a4139743003691728_1\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_HELIXFOLD3.out.top_ranked_pdb.map_modified { \u00a4139854438160752_2\u00a4 }.set { ch_top_ranked_pdb }", + "xlabel": "RUN_HELIXFOLD3.out.top_ranked_pdb.map_modified { \u00a4139743003691728_2\u00a4 }.set { ch_top_ranked_pdb }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_HELIXFOLD3.out.pdb.map_modified { \u00a4139854438160752_3\u00a4 }.set { ch_pdb_final }", + "xlabel": "RUN_HELIXFOLD3.out.pdb.map_modified { \u00a4139743003691728_3\u00a4 }.set { ch_pdb_final }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_HELIXFOLD3.out.pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_HELIXFOLD3.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "FASTA2JSON.out.json" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_HELIXFOLD3.out.multiqc" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_HELIXFOLD3.out.top_ranked_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_HELIXFOLD3.out.pdb" } ], @@ -17015,7 +17015,7 @@ "PREPARE_ROSETTAFOLD2NA_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_bfd = channel.value(file(rosettafold2na_bfd_path, checkIfExists: true))", @@ -17023,7 +17023,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_uniref30 = channel.value(file(rosettafold2na_uniref30_path, checkIfExists: true))", @@ -17031,7 +17031,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_pdb100 = channel.value(file(rosettafold2na_pdb100_path, checkIfExists: true))", @@ -17039,7 +17039,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_weights = channel.value(file(rosettafold2na_weights_path, checkIfExists: true))", @@ -17047,7 +17047,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_rna = channel.value(file(rosettafold2na_rna_path, checkIfExists: true))", @@ -17055,15 +17055,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139854438105056_0\u00a4 }", + "xlabel": "ch_bfd = ARIA2_BFD.out.db.map_modified { \u00a4139743003605232_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BFD.out.versions)", @@ -17071,15 +17071,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139854438105056_1\u00a4 }", + "xlabel": "ch_uniref30 = ARIA2_UNIREF30.out.db.map_modified { \u00a4139743003605232_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNIREF30.out.versions)", @@ -17087,15 +17087,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_pdb100 = ARIA2_PDB100.out.db.map_modified { \u00a4139854438105056_1\u00a4 }", + "xlabel": "ch_pdb100 = ARIA2_PDB100.out.db.map_modified { \u00a4139743003605232_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_PDB100.out.versions)", @@ -17103,15 +17103,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_rna = DOWNLOAD_RNA_DATABASES.out.ch_db.map_modified { \u00a4139854438105056_1\u00a4 }", + "xlabel": "ch_rna = DOWNLOAD_RNA_DATABASES.out.ch_db.map_modified { \u00a4139743003605232_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(DOWNLOAD_RNA_DATABASES.out.versions)", @@ -17119,15 +17119,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_weights = ARIA2_WEIGHTS.out.db.map_modified { \u00a4139854438105056_1\u00a4 }", + "xlabel": "ch_weights = ARIA2_WEIGHTS.out.db.map_modified { \u00a4139743003605232_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_WEIGHTS.out.versions)", @@ -17135,7 +17135,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "DOWNLOAD_RNA_DATABASES", "shape": "ellipse", "xlabel": "", @@ -17143,7 +17143,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -17153,163 +17153,163 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "DOWNLOAD_RNA_DATABASES.out.ch_db" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "DOWNLOAD_RNA_DATABASES.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" } ], @@ -17317,23 +17317,23 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607619664_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743002462400_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139853607619664_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743002462400_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -17341,15 +17341,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139853607619664_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743002462400_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -17357,15 +17357,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139853607619664_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743002462400_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -17373,15 +17373,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139853607619664_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743002462400_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -17389,15 +17389,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607619664_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743002462400_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -17405,7 +17405,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -17413,7 +17413,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n source_url\n ]", @@ -17423,58 +17423,58 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -17485,7 +17485,7 @@ "ROSETTAFOLD2NA": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_report = channel.empty()", @@ -17493,7 +17493,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ROSETTAFOLD2NA_FASTA.out.versions)", @@ -17501,7 +17501,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(RUN_ROSETTAFOLD2NA.out.versions)", @@ -17509,7 +17509,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ROSETTAFOLD2NA_FASTA", "shape": "ellipse", "xlabel": "", @@ -17517,7 +17517,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "RUN_ROSETTAFOLD2NA", "shape": "ellipse", "xlabel": "", @@ -17525,92 +17525,92 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ROSETTAFOLD2NA.out.multiqc.map_modified { \u00a4139854438161712_0\u00a4 }.toSortedList().map_modified { \u00a4139854438161712_1\u00a4 }.set { ch_multiqc_report }", + "xlabel": "RUN_ROSETTAFOLD2NA.out.multiqc.map_modified { \u00a4139743003692832_0\u00a4 }.toSortedList().map_modified { \u00a4139743003692832_1\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ROSETTAFOLD2NA.out.pdb.map_modified { \u00a4139854438161712_2\u00a4 }.set { ch_pdb_final }", + "xlabel": "RUN_ROSETTAFOLD2NA.out.pdb.map_modified { \u00a4139743003692832_2\u00a4 }.set { ch_pdb_final }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ROSETTAFOLD2NA.out.pae.map_modified { \u00a4139854438161712_2\u00a4 }.set { ch_pae_final }", + "xlabel": "RUN_ROSETTAFOLD2NA.out.pae.map_modified { \u00a4139743003692832_2\u00a4 }.set { ch_pae_final }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_ROSETTAFOLD2NA.out.msa.map_modified { \u00a4139854438161712_2\u00a4 }.set { ch_msa_final }", + "xlabel": "RUN_ROSETTAFOLD2NA.out.msa.map_modified { \u00a4139743003692832_2\u00a4 }.set { ch_msa_final }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ROSETTAFOLD2NA_FASTA.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD2NA.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ROSETTAFOLD2NA_FASTA.out.rf2na_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD2NA.out.multiqc" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD2NA.out.pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD2NA.out.pae" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_ROSETTAFOLD2NA.out.msa" } ], @@ -17619,7 +17619,7 @@ "PREPARE_BOLTZ_DBS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz_ccd = channel.value(file(boltz_ccd, checkIfExists: true))", @@ -17627,7 +17627,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz_model = channel.value(file(boltz_model, checkIfExists: true))", @@ -17635,7 +17635,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz2_aff = channel.value(file(boltz2_aff, checkIfExists: true))", @@ -17643,7 +17643,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz2_conf = channel.value(file(boltz2_conf, checkIfExists: true))", @@ -17651,7 +17651,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz2_mols = channel.value(file(boltz2_mols, checkIfExists: true))", @@ -17659,15 +17659,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_boltz_ccd = ARIA2_BOLTZ_CCD.out.downloaded_file.map_modified { \u00a4139854438104816_0\u00a4 }", + "xlabel": "ch_boltz_ccd = ARIA2_BOLTZ_CCD.out.downloaded_file.map_modified { \u00a4139743003606192_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BOLTZ_CCD.out.versions)", @@ -17675,15 +17675,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_boltz_model = ARIA2_BOLTZ_MODEL.out.downloaded_file.map_modified { \u00a4139854438104816_1\u00a4 }", + "xlabel": "ch_boltz_model = ARIA2_BOLTZ_MODEL.out.downloaded_file.map_modified { \u00a4139743003606192_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BOLTZ_MODEL.out.versions)", @@ -17691,15 +17691,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_boltz2_aff = ARIA2_BOLTZ2_AFF.out.downloaded_file.map_modified { \u00a4139854438104816_0\u00a4 }", + "xlabel": "ch_boltz2_aff = ARIA2_BOLTZ2_AFF.out.downloaded_file.map_modified { \u00a4139743003606192_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BOLTZ2_AFF.out.versions)", @@ -17707,15 +17707,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_boltz2_conf = ARIA2_BOLTZ2_CONF.out.downloaded_file.map_modified { \u00a4139854438104816_0\u00a4 }", + "xlabel": "ch_boltz2_conf = ARIA2_BOLTZ2_CONF.out.downloaded_file.map_modified { \u00a4139743003606192_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_BOLTZ2_CONF.out.versions)", @@ -17723,7 +17723,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_boltz2_mols = ARIA2_UNCOMPRESS.out.db", @@ -17731,7 +17731,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(ARIA2_UNCOMPRESS.out.versions)", @@ -17739,7 +17739,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_BOLTZ_CCD", "shape": "ellipse", "xlabel": "", @@ -17747,7 +17747,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n boltz_ccd_link\n ]", @@ -17755,7 +17755,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_BOLTZ_MODEL", "shape": "ellipse", "xlabel": "", @@ -17763,7 +17763,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n boltz_model_link\n ]", @@ -17771,7 +17771,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_BOLTZ2_AFF", "shape": "ellipse", "xlabel": "", @@ -17779,7 +17779,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n boltz2_aff_link\n ]", @@ -17787,7 +17787,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2_BOLTZ2_CONF", "shape": "ellipse", "xlabel": "", @@ -17795,7 +17795,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n boltz2_conf_link\n ]", @@ -17803,7 +17803,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = channel.empty()", @@ -17813,213 +17813,213 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ_CCD.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ_CCD.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ_MODEL.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ_MODEL.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ2_AFF.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ2_AFF.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ2_CONF.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2_BOLTZ2_CONF.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -18027,23 +18027,23 @@ "ARIA2_UNCOMPRESS": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607482960_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743002325696_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139853607482960_0\u00a4 }", + "xlabel": "ch_db = UNTAR (ARIA2.out.downloaded_file).untar.map_modified { \u00a4139743002325696_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNTAR", "shape": "ellipse", "xlabel": "", @@ -18051,15 +18051,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139853607482960_0\u00a4 }", + "xlabel": "ch_db = GUNZIP (ARIA2.out.downloaded_file).gunzip.map_modified { \u00a4139743002325696_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "GUNZIP", "shape": "ellipse", "xlabel": "", @@ -18067,15 +18067,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139853607482960_0\u00a4 }", + "xlabel": "ch_db = ZSTD_DECOMPRESS (ARIA2.out.downloaded_file).decompressed.map_modified { \u00a4139743002325696_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "ZSTD_DECOMPRESS", "shape": "ellipse", "xlabel": "", @@ -18083,15 +18083,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139853607482960_1\u00a4 }", + "xlabel": "ch_db = UNZIP (ARIA2.out.downloaded_file).unzipped_archive.map_modified { \u00a4139743002325696_1\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "UNZIP", "shape": "ellipse", "xlabel": "", @@ -18099,15 +18099,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139853607482960_0\u00a4 }", + "xlabel": "ch_db = ARIA2.out.downloaded_file.map_modified { \u00a4139743002325696_0\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_db = channel.empty()", @@ -18115,7 +18115,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "ARIA2", "shape": "ellipse", "xlabel": "", @@ -18123,7 +18123,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[\n [:],\n source_url\n ]", @@ -18133,58 +18133,58 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ARIA2.out.downloaded_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -18195,7 +18195,7 @@ "BOLTZ": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(MULTIFASTA_TO_CSV.out.versions)", @@ -18203,7 +18203,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(MMSEQS_COLABFOLDSEARCH.out.versions)", @@ -18211,7 +18211,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(SPLIT_MSA.out.versions)", @@ -18219,7 +18219,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "MULTIFASTA_TO_CSV", "shape": "ellipse", "xlabel": "", @@ -18227,7 +18227,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.multimer", @@ -18235,7 +18235,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "MMSEQS_COLABFOLDSEARCH", "shape": "ellipse", "xlabel": "", @@ -18243,7 +18243,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.monomer.mix(MULTIFASTA_TO_CSV.out.input_csv)", @@ -18251,7 +18251,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "SPLIT_MSA", "shape": "ellipse", "xlabel": "", @@ -18259,7 +18259,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_input.monomer.join(SPLIT_MSA.out.msa_csv).mix(\n ch_input.multimer.join(SPLIT_MSA.out.msa_csv)\n ).set{ch_prepare_fasta}", @@ -18267,15 +18267,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input.multimer.mix(ch_input.monomer).map_modified { \u00a4139854438160944_2\u00a4 }.set{ch_prepare_fasta}", + "xlabel": "ch_input.multimer.mix(ch_input.monomer).map_modified { \u00a4139743003690240_2\u00a4 }.set{ch_prepare_fasta}", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(RUN_BOLTZ.out.versions)", @@ -18283,7 +18283,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "BOLTZ_FASTA", "shape": "ellipse", "xlabel": "", @@ -18291,7 +18291,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "RUN_BOLTZ", "shape": "ellipse", "xlabel": "", @@ -18299,7 +18299,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_samplesheet.branch { it ->\n fasta: it[1].extension == 'fasta' $OR$ it[1].extension == 'fa'\n yaml: it[1].extension == 'yaml' $OR$ it[1].extension == 'yml'\n }.set { ch_input_by_ext }", @@ -18307,246 +18307,246 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input_by_ext.fasta.join(\n ch_input_by_ext.fasta.map_modified { \u00a4139854438160944_0\u00a4 }\n ).map_modified { \u00a4139854438160944_1\u00a4 }.branch { it ->\n multimer: it[0].cnt > 1\n monomer: it[0].cnt == 1\n }.set{ch_input}", + "xlabel": "ch_input_by_ext.fasta.join(\n ch_input_by_ext.fasta.map_modified { \u00a4139743003690240_0\u00a4 }\n ).map_modified { \u00a4139743003690240_1\u00a4 }.branch { it ->\n multimer: it[0].cnt > 1\n monomer: it[0].cnt == 1\n }.set{ch_input}", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_input_by_ext.yaml.map_modified { \u00a4139854438160944_3\u00a4 } .mix(BOLTZ_FASTA.out.formatted_fasta) .set { ch_boltz_input }", + "xlabel": "ch_input_by_ext.yaml.map_modified { \u00a4139743003690240_3\u00a4 } .mix(BOLTZ_FASTA.out.formatted_fasta) .set { ch_boltz_input }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_BOLTZ.out.pdb.map_modified { \u00a4139854438160944_4\u00a4 }.set {ch_pdb}", + "xlabel": "RUN_BOLTZ.out.pdb.map_modified { \u00a4139743003690240_4\u00a4 }.set {ch_pdb}", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_BOLTZ.out.top_ranked_pdb.map_modified { \u00a4139854438160944_4\u00a4 }.set { ch_top_ranked_pdb }", + "xlabel": "RUN_BOLTZ.out.top_ranked_pdb.map_modified { \u00a4139743003690240_4\u00a4 }.set { ch_top_ranked_pdb }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_BOLTZ.out.msa_raw.map_modified { \u00a4139854438160944_4\u00a4 }.set { ch_msa }", + "xlabel": "RUN_BOLTZ.out.msa_raw.map_modified { \u00a4139743003690240_4\u00a4 }.set { ch_msa }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_BOLTZ.out.pae_raw.map_modified { \u00a4139854438160944_4\u00a4 }.set { ch_pae }", + "xlabel": "RUN_BOLTZ.out.pae_raw.map_modified { \u00a4139743003690240_4\u00a4 }.set { ch_pae }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "RUN_BOLTZ.out.multiqc.map_modified { \u00a4139854438160944_5\u00a4 }.collect(sort: true).map_modified { \u00a4139854438160944_6\u00a4 }.set { ch_multiqc_report }", + "xlabel": "RUN_BOLTZ.out.multiqc.map_modified { \u00a4139743003690240_5\u00a4 }.collect(sort: true).map_modified { \u00a4139743003690240_6\u00a4 }.set { ch_multiqc_report }", "fillcolor": "white", "artificial": false } ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_CSV.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MMSEQS_COLABFOLDSEARCH.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "SPLIT_MSA.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIFASTA_TO_CSV.out.input_csv" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MMSEQS_COLABFOLDSEARCH.out.a3m" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "SPLIT_MSA.out.msa_csv" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input_by_ext" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "BOLTZ_FASTA.out.formatted_fasta" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_input_by_ext" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.top_ranked_pdb" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.msa_raw" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.pae_raw" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "RUN_BOLTZ.out.multiqc" } ], @@ -18555,7 +18555,7 @@ "POST_PROCESSING": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_dummy_file = channel.fromPath('$projectDir/assets/NO_FILE')", @@ -18563,23 +18563,23 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "esm = esm.map_modified { \u00a4139854438162672_0\u00a4 }.merge(ch_dummy_file)", + "xlabel": "esm = esm.map_modified { \u00a4139743003694992_0\u00a4 }.merge(ch_dummy_file)", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "not_esm = not_esm.map_modified { \u00a4139854438162672_2\u00a4 }.join(GENERATE_REPORT.out.sequence_coverage)", + "xlabel": "not_esm = not_esm.map_modified { \u00a4139743003694992_2\u00a4 }.join(GENERATE_REPORT.out.sequence_coverage)", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(COMPARE_STRUCTURES.out.versions)", @@ -18587,7 +18587,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "COMPARE_STRUCTURES", "shape": "ellipse", "xlabel": "", @@ -18595,31 +18595,31 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_comparison_report_input.map_modified { \u00a4139854438162672_5\u00a4 }", + "xlabel": "ch_comparison_report_input.map_modified { \u00a4139743003694992_5\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_comparison_report_input.map_modified { \u00a4139854438162672_6\u00a4 }", + "xlabel": "ch_comparison_report_input.map_modified { \u00a4139743003694992_6\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_comparison_report_input.map_modified { \u00a4139854438162672_7\u00a4 }", + "xlabel": "ch_comparison_report_input.map_modified { \u00a4139743003694992_7\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "def esm = ch_top_ranked_model.filter { it ->it[0].model == 'esmfold' }", @@ -18627,7 +18627,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "def not_esm = ch_top_ranked_model.filter { it -> it[0].model != 'esmfold' }", @@ -18635,7 +18635,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "not_esm.mix(esm).set{ch_comparison_report_files}", @@ -18643,15 +18643,15 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_comparison_report_files.map_modified { \u00a4139854438162672_3\u00a4 }.groupTuple(by: [0], size: requested_modes_size).map_modified { \u00a4139854438162672_4\u00a4 }.set { ch_comparison_report_input }", + "xlabel": "ch_comparison_report_files.map_modified { \u00a4139743003694992_3\u00a4 }.groupTuple(by: [0], size: requested_modes_size).map_modified { \u00a4139743003694992_4\u00a4 }.set { ch_comparison_report_input }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_versions = ch_versions.mix(GENERATE_REPORT.out.versions)", @@ -18659,7 +18659,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "GENERATE_REPORT", "shape": "ellipse", "xlabel": "", @@ -18667,7 +18667,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_foldseek_db = channel.value([\n [\n id: foldseek_db,\n ],\n file(foldseek_db_path, checkIfExists: true)\n ])", @@ -18675,7 +18675,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "FOLDSEEK_EASYSEARCH", "shape": "ellipse", "xlabel": "", @@ -18683,7 +18683,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "summary_params = paramsSummaryMap(workflow, parameters_schema: 'nextflow_schema.json')", @@ -18691,7 +18691,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_workflow_summary = channel.value(paramsSummaryMultiqc(summary_params))", @@ -18699,7 +18699,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_methods_description = channel.value(methodsDescriptionText(ch_multiqc_methods_description))", @@ -18707,7 +18707,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_files = channel.empty()", @@ -18715,7 +18715,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml'))", @@ -18723,7 +18723,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml'))", @@ -18731,7 +18731,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions)", @@ -18739,7 +18739,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_report = MULTIQC.out.report.toList()", @@ -18747,7 +18747,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "MULTIQC", "shape": "ellipse", "xlabel": "", @@ -18755,31 +18755,31 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_multiqc_rep.combine(\n ch_multiqc_files.collect().map_modified { \u00a4139854438162672_8\u00a4 }\n ).map_modified { \u00a4139854438162672_9\u00a4 }", + "xlabel": "ch_multiqc_rep.combine(\n ch_multiqc_files.collect().map_modified { \u00a4139743003694992_8\u00a4 }\n ).map_modified { \u00a4139743003694992_9\u00a4 }", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_multiqc_custom_config.collect().ifEmpty_modified (\u00a4139854438162672_1\u00a4)", + "xlabel": "ch_multiqc_custom_config.collect().ifEmpty_modified (\u00a4139743003694992_1\u00a4)", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", - "xlabel": "ch_multiqc_logo.collect().ifEmpty_modified (\u00a4139854438162672_1\u00a4)", + "xlabel": "ch_multiqc_logo.collect().ifEmpty_modified (\u00a4139743003694992_1\u00a4)", "fillcolor": "white", "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[]", @@ -18787,7 +18787,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "[]", @@ -18795,7 +18795,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_comparison_report_files = channel.empty()", @@ -18803,7 +18803,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "ch_multiqc_report = channel.empty()", @@ -18811,7 +18811,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "softwareVersionsToYAML(ch_versions).collectFile(\n storeDir: '${outdir}/pipeline_info',\n name: 'nf_core_' + 'proteinfold_software_' + 'mqc_' + 'versions.yml',\n sort: true,\n newLine: true\n ).set { ch_collated_versions }", @@ -18821,233 +18821,233 @@ ], "edges": [ { - "A": "", - "B": "", + "A": "", + "B": "", "label": "esm" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_dummy_file" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "GENERATE_REPORT.out.sequence_coverage" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "not_esm" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "COMPARE_STRUCTURES.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_comparison_report_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_comparison_report_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_comparison_report_input" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "not_esm" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "esm" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_comparison_report_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_comparison_report_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "GENERATE_REPORT.out.versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "summary_params" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_workflow_summary" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_methods_description" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_collated_versions" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "MULTIQC.out.report" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "ch_multiqc_files" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" }, { - "A": "", - "B": "", + "A": "", + "B": "", "label": "" } ], @@ -19058,7 +19058,7 @@ "PIPELINE_COMPLETION": { "nodes": [ { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "summary_params = paramsSummaryMap(workflow, parameters_schema: 'nextflow_schema.json')", @@ -19066,7 +19066,7 @@ "artificial": false }, { - "id": "", + "id": "", "name": "", "shape": "point", "xlabel": "def multiqc_reports = multiqc_report.toList()", diff --git a/conf/modules_alphafold2.config b/conf/modules_alphafold2.config index a9eae841..5d3b3f4a 100644 --- a/conf/modules_alphafold2.config +++ b/conf/modules_alphafold2.config @@ -97,7 +97,7 @@ process { ext.args = [ params.use_gpu ? '--use_gpu_relax=true' : '--use_gpu_relax=false', params.alphafold2_max_template_date ? "--max_template_date ${params.alphafold2_max_template_date}" : '', - params.alphafold2_random_seed ? "--random_seed=${params.alphafold2_random_seed}" : '' + params.random_seed != null ? "--random_seed=${params.random_seed}" : '' ].join(' ').trim() publishDir = [ [ @@ -156,7 +156,7 @@ process { } ext.args = [ params.use_gpu ? '--use_gpu_relax=true' : '--use_gpu_relax=false', - params.alphafold2_random_seed ? "--random_seed=${params.alphafold2_random_seed}" : '' + params.random_seed != null ? "--random_seed=${params.random_seed}" : '' ].join(' ').trim() publishDir = [ [ diff --git a/conf/modules_boltz.config b/conf/modules_boltz.config index fb73a412..584fa46c 100644 --- a/conf/modules_boltz.config +++ b/conf/modules_boltz.config @@ -69,6 +69,7 @@ process { } ext.args = [ params.boltz_model ? "--model ${params.boltz_model}" : "", + params.random_seed != null ? "--seed ${params.random_seed}" : "", params.use_msa_server ? "--use_msa_server" : "", params.msa_server_url ? "--msa_server_url ${params.msa_server_url}" : "", params.boltz_use_potentials ? "--use_potentials" : "", diff --git a/conf/modules_colabfold.config b/conf/modules_colabfold.config index ae080ae1..0a7e7c51 100644 --- a/conf/modules_colabfold.config +++ b/conf/modules_colabfold.config @@ -40,11 +40,11 @@ process { if (params.use_gpu) { accelerator = 1 } - ext.args = [ params.colabfold_use_gpu_relax ? '--use-gpu-relax' : '', params.colabfold_use_amber ? '--amber' : '', params.colabfold_use_templates ? '--templates' : '', + params.random_seed != null ? "--random-seed ${params.random_seed}" : '', params.use_msa_server && params.msa_server_url ? "--host-url ${params.msa_server_url}" : '' ].join(' ').trim() publishDir = [ diff --git a/docs/usage.md b/docs/usage.md index 4bee11e7..fecc7bfd 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -160,6 +160,18 @@ Alternatively, the required data layout for each of the individual modes is desc > Omitting the `--db` flag will allow the pipeline to download the reference data required to execute the selected modes. +## Random Seeds + +The pipeline-wide `--random_seed` parameter can be used to set the same seed for `alphafold2`, `boltz`, and `colabfold` modes only. + +If no seed is explicitly provided, each mode keeps its native default behaviour: + +- `alphafold2`: AlphaFold2 generates a random seed internally. +- `boltz`: Boltz leaves the seed unset (`--seed` is not passed). +- `colabfold`: ColabFold defaults to `--random-seed 0`. + +For reproducible results between runs, it is recommended to set an explicit seed. + ## Foldseek structural similarity search The pipeline can run an optional Foldseek `easy-search` step on the top-ranked structure for each input/mode combination. diff --git a/docs/usage/alphafold2.md b/docs/usage/alphafold2.md index 2f6c744e..ed2155db 100644 --- a/docs/usage/alphafold2.md +++ b/docs/usage/alphafold2.md @@ -131,7 +131,6 @@ See the [AlphaFold2](https://github.com/google-deepmind/alphafold) documentation | Parameter | Default | Description | | -------------------------------- | ----------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | | `--alphafold2_full_dbs` | `false` | bfd is a large environmental sequence database used to identify homologs. small bfd is a redundancy recuced version of the bfd database which can reduce the execution time of homolog search but may reduce the depth of the resulting MSA in some cases. `--alphafold2_full_dbs` ensures that the full version of bfd is used for search. | -| `--alphafold2_random_seed` | `null` | AlphaFold2 model inference is a stochastic process. Fixing a numerical random seed ensures that results are reproducible between runs | | `--alphafold2_max_template_date` | `2038-01-19` | Structural templates from the PDB are used as additional context when making predictions. Molecules with solved structures in the PDB can be trivially predicted by using these structures as inputs. When benchmarking model performance it can be useful to restrict the use of templates to those deposited before a fixed date to ensure solved structures do not bias predictions. | | `--alphafold2_params_prefix` | `alphafold_params_2022-12-06` | Specify the alphafold2 params used for prediction | | `--alphafold2_model_preset` | `monomer_ptm` | Specify the alphafold2 monomer preset used for prediction. | diff --git a/nextflow.config b/nextflow.config index bfd94a5b..861cce56 100644 --- a/nextflow.config +++ b/nextflow.config @@ -20,6 +20,7 @@ params { use_msa_server = false msa_server_url = null uniref30_prefix = null + random_seed = null // Alphafold2 parameters alphafold2_mode = 'split_msa_prediction' // {standard, split_msa_prediction} @@ -27,7 +28,6 @@ params { alphafold2_full_dbs = null // true full_dbs, false reduced_dbs alphafold2_model_preset = 'monomer_ptm' // single-entry FASTA only: {monomer, monomer_casp14, monomer_ptm} alphafold2_db = null - alphafold2_random_seed = null // Alphafold2 links alphafold2_bfd_link = null diff --git a/nextflow_schema.json b/nextflow_schema.json index d68ed138..63c4013a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -92,6 +92,10 @@ "description": "Use the cloud MSA server", "icon": "fas folder-open" }, + "random_seed": { + "type": "integer", + "description": "Global random seed for modules that natively support explicit seeding: alphafold2, boltz, and colabfold." + }, "msa_server_url": { "type": "string", "description": "Specify your custom MMSeqs2 API server url", @@ -134,10 +138,6 @@ "enum": ["monomer", "monomer_casp14", "monomer_ptm"], "fa_icon": "fas fa-stream" }, - "alphafold2_random_seed": { - "type": "integer", - "description": "Random seed to control stochastic alphafold inference." - }, "alphafold2_params_prefix": { "type": "string", "default": "alphafold_params_2022-12-06", diff --git a/subworkflows/local/utils_nfcore_proteinfold_pipeline/main.nf b/subworkflows/local/utils_nfcore_proteinfold_pipeline/main.nf index d9fc272f..380bab4e 100644 --- a/subworkflows/local/utils_nfcore_proteinfold_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_proteinfold_pipeline/main.nf @@ -94,6 +94,8 @@ ${colors.purple} nf-core/proteinfold ${workflow.manifest.version}${colors.reset nextflow_cli_args ) + validateInputParameters() + // // Create channel from input file provided through input // @@ -189,9 +191,15 @@ workflow PIPELINE_COMPLETION { // Check and validate pipeline parameters // def validateInputParameters() { - if (params.mode.toLowerCase().split(",").contains("alphafold3")) { + def requestedModes = params.mode.toLowerCase().split(",")*.trim() + + if (requestedModes.contains("alphafold3")) { alphafold3Warn(log) } + + if (params.random_seed != null) { + randomSeedModeWarn(log, requestedModes) + } } def modeChannel(ch, mode) { @@ -310,3 +318,15 @@ def alphafold3Warn(log) { " More information here: \"https://github.com/google-deepmind/alphafold3/blob/main/README.md#alphafold-3-source-code-and-model-parameters.\"\n" + "===================================================================================" } + +def randomSeedModeWarn(log, requestedModes) { + def supportedModes = ['alphafold2', 'boltz', 'colabfold'] as Set + def unsupportedModes = requestedModes.findAll { !supportedModes.contains(it) }.unique().sort() + + if (!unsupportedModes.isEmpty()) { + log.warn "=============================================================================\n" + + " The global --random_seed parameter only applies to alphafold2, boltz, and colabfold.\n" + + " It will be ignored for the following selected mode(s): ${unsupportedModes.join(', ')}.\n" + + "===================================================================================" + } +}