diff --git a/data-manager/im-virtual-screening.yaml b/data-manager/im-virtual-screening.yaml index b236571..e442d04 100644 --- a/data-manager/im-virtual-screening.yaml +++ b/data-manager/im-virtual-screening.yaml @@ -725,7 +725,7 @@ jobs: name: Enumerate microstates, tautomers and undefined chiral centres description: >- Enumerate microstates, tautomers and undefined chiral centres. - version: '1.0.0' + version: '1.0.1' category: virtual screening keywords: - rdkit @@ -740,7 +740,7 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/enumerate.py --input '{{ inputFile }}' --output '{{ outputFile }}' + /code/enumerate.py -i '{{ inputFile }}' -o '{{ outputFile }}' {% if fragment is defined %}--fragment-method '{{ fragment }}'{% endif %} {% if enumerateCharges is defined and enumerateCharges %}--enumerate-charges{% endif %} {% if enumerateChirals is defined and enumerateChirals %}--enumerate-chirals{% endif %} diff --git a/data-manager/rdkit.yaml b/data-manager/rdkit.yaml index 52ae48e..6e143ed 100644 --- a/data-manager/rdkit.yaml +++ b/data-manager/rdkit.yaml @@ -114,7 +114,7 @@ jobs: generate-low-energy-conformers: name: Generate 3D conformers description: Generate a low energy 3D conformers of molecules - version: '1.0.0' + version: '1.0.1' category: virtual screening keywords: - rdkit @@ -128,7 +128,7 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/le_conformers.py --input '{{ inputFile }}' --output '{{ outputFile }}' + /code/le_conformers.py -i '{{ inputFile }}' -o '{{ outputFile }}' {% if fragment is defined %}--fragment-method '{{ fragment }}'{% endif %} {% if numConformers is defined %}--num-conformers {{ numConformers }}{% endif %} {% if minimizeCycles is defined %}--minimize-cycles {{ minimizeCycles }}{% endif %} @@ -469,7 +469,7 @@ jobs: name: Molecular property calculations description: >- Calculates molecular properties using RDKit - version: '1.0.0' + version: '1.0.1' category: molecular properties keywords: - rdkit @@ -481,8 +481,8 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/rdkit_props.py --input '{{ inputFile }}' - --outfile '{{ outputFile }}' + /code/rdkit_props.py -i '{{ inputFile }}' + -o '{{ outputFile }}' {% if hac is defined and hac %}--hac{% endif %} {% if numRotBonds is defined and numRotBonds %}--num-rot-bonds{% endif %} {% if numRings is defined and numRings %}--num-rings{% endif %} @@ -685,7 +685,7 @@ jobs: name: Deduplicate molecules description: >- Deduplicate molecules using RDKit - version: '1.0.1' + version: '1.0.2' category: molecular properties keywords: - rdkit @@ -697,8 +697,8 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/rdkit_dedup.py --input '{{ inputFile }}' - --outfile '{{ outputFile }}' + /code/rdkit_dedup.py -i '{{ inputFile }}' + -o '{{ outputFile }}' {% if mode is defined and mode %}--mode {{ mode }}{% endif %} {% if minHac is defined %}--min-hac {{ minHac }}{% endif %} {% if maxHac is defined %}--max-hac {{ maxHac }}{% endif %} @@ -828,7 +828,7 @@ jobs: name: Synthetic accessibility score description: >- Calculates a synthetic accessibility score based on the approach of Ertl and Schuffenhauer - version: '1.0.0' + version: '1.0.1' category: molecular properties keywords: - rdkit @@ -841,8 +841,8 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/sa_score.py --input '{{ inputFile }}' - --outfile '{{ outputFile }}' + /code/sa_score.py -i '{{ inputFile }}' + -o '{{ outputFile }}' {% if readHeader is defined and readHeader %}--read-header{% endif %} {% if writeHeader is defined and writeHeader %}--write-header{% endif %} {% if separator is defined %}--delimiter '{{ separator }}'{% endif %} @@ -944,7 +944,7 @@ jobs: Filters molecules by molecular similarity using RDKit. A number of descriptors and metrics are available. Query molecule(s) are specified from a project file or as SMILES. - version: '1.0.0' + version: '1.0.1' category: comp chem keywords: - rdkit @@ -960,9 +960,9 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/screen.py --input '{{ inputFile }}' + /code/screen.py -i '{{ inputFile }}' --queries-file '{{ queries }}' - --output '{{ outputFileName }}' + -o '{{ outputFileName }}' {% if headerInputs is defined %}--read-header{% endif %} {% if headerQueries is defined %}--queries-read-header{% endif %} {% if headerOutputs is defined %}--write-header{% endif %} @@ -1380,7 +1380,7 @@ jobs: name: Butina Clustering description: >- Cluster molecules with Butina and RDKit fingerprints - version: '1.0.0' + version: '1.0.1' category: comp chem keywords: - rdkit @@ -1394,8 +1394,8 @@ jobs: working-directory: /data fix-permissions: true command: >- - /code/cluster_butina.py --input '{{ inputFile }}' - --output {{ outputFile }} + /code/cluster_butina.py -i '{{ inputFile }}' + -o {{ outputFile }} {% if readHeader is defined and readHeader %}--read-header{% endif %} {% if writeHeader is defined and writeHeader %}--write-header{% endif %} {% if separator is defined %}--delimiter {{ separator }}{% endif %}