Trim script

synthetic-enumeration/sprint-11/02-collect-experimental-data.py

@@ -26,22 +26,6 @@
 # TODO: Auto-download and timestamp
 submissions_csv_filename = 'submissions/submissions-2021-12-26.csv.gz'
 
-def has_ic50(mol):
- """Return True if this molecule has fluorescence IC50 data"""
- from openeye import oechem
- if not oechem.OEHasSDData(mol, 'f_avg_pIC50'):
- return False
-
- try:
- if oechem.OEHasSDData(mol, 'f_avg_pIC50'):
- pIC50 = oechem.OEGetSDData(mol, 'f_avg_pIC50')
- pIC50 = float(pIC50)
- return True
- else:
- return False
- except Exception as e:
- return False
-
 # Read all submitted designs: Compounds with the key substructure will be retained
 print('Reading submitted designs...')
 compounds = dict()