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logp

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beangoben committed May 17, 2018
1 parent 1867d73 commit fddb8dcd4a9b9ba170a8879146c1a7ab622b7e06
Showing with 9 additions and 6 deletions.
  1. +9 −6 organ/mol_metrics.py
@@ -601,12 +601,15 @@ def batch_solubility(smiles, train_smiles=None):


def logP(smile, train_smiles=None):
low_logp = -2.12178879609
high_logp = 6.0429063424
logp = Crippen.MolLogP(Chem.MolFromSmiles(smile))
val = remap(logp, low_logp, high_logp)
val = np.clip(val, 0.0, 1.0)
return val
try:
low_logp = -2.12178879609
high_logp = 6.0429063424
logp = Crippen.MolLogP(Chem.MolFromSmiles(smile))
val = remap(logp, low_logp, high_logp)
val = np.clip(val, 0.0, 1.0)
return val
except ValueError:
return 0.0

#====== druglikeliness

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