instructions for generating mordred descriptors

Author: tdudgeon

im_mordred/descriptor_generator.py

@@ -14,6 +14,9 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+
+# Generates Mordred descriptors for molecules.
+
 import argparse, datetime, time, sys, os
 
 from mordred import Calculator, descriptors
@@ -143,6 +146,9 @@ def run(input,
 
 def main():
 
+    # Run using conda env created from environment-im-mordred.yaml
+    #   or docker environment created from Dockerfile-mordred
+
     # Examples:
     #   python -m im_mordred.descriptor_generator -i data/10.smi -o descriptors.smi -d tab
     #   python -m im_mordred.descriptor_generator -i data/10+H.smi -o descriptors.smi -d tab --id_column 1 --read-header --writeheader