fixes for rdkit props and sa-score

Author: tdudgeon

data-manager/rdkit.yaml

@@ -700,7 +700,7 @@ jobs:
     command: >-
       /code/rdkit_props.py --input '{{ inputFile }}'
       --outfile '{{ outputFile }}'
-      --calc{% for calc in calculations %} '{{ calc }}'{% endfor %}
+      --calcs{% for calc in calculations %} '{{ calc }}'{% endfor %}
       {% 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 %}

data-manager/silicos-it.yaml

@@ -18,6 +18,7 @@ jobs:
     - similarity
     - shape
     - silicos-it
+    - silicos
     - filter
     - 3d
     image:
@@ -135,6 +136,7 @@ jobs:
     - similarity
     - pharmacophore
     - silicos-it
+    - silicos
     - filter
     - 3d
     image:

sa_score.py

@@ -31,7 +31,6 @@
 import utils, rdkit_utils, rdkit_calcs
 from dm_job_utilities.dm_log import DmLog
 
-from rdkit import Chem
 from rdkit.Chem import rdMolDescriptors
 
 _fscores = None