Commit b4404f1a authored by nsoler's avatar nsoler
Browse files

fixed data calculator

parent 2dc18b84
Pipeline #2364 failed with stages
in 1 minute and 57 seconds
......@@ -44,7 +44,12 @@ class DataCalculator():
continue
v = str(inchikey_inchi[ik])
# DataCalculator.__log.info( ik)
mol = Chem.rdinchi.InchiToMol(v)[0]
try: # NS: some inchis make RDkit bug
mol = Chem.rdinchi.InchiToMol(v)[0]
except Exception as e:
DataCalculator.__log.error("Problem with molecule "+ik+", skipped.")
DataCalculator.__log.error(e)
continue
info = {}
# print mol
fp = Chem.GetMorganFingerprintAsBitVect(
......
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