ligdis commited on
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fbfffe9
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1 Parent(s): 9b21641

Update physchem_desc.py

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  1. physchem_desc.py +2 -1
physchem_desc.py CHANGED
@@ -128,7 +128,7 @@ class PhyschemDescriptor(object):
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  self.discretizer.fit(X)
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  def transform(self, smiles):
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- df = physchem_featurizer_as_dataframe(smiles)
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  X = np.array(df, dtype=np.float32)
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  X = self.nan_filter.transform(X)
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  X = self.imputer.transform(X)
@@ -171,3 +171,4 @@ class PhyschemDescriptorWithFeatures(object):
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  if self.discretize:
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  X = self.discretizer.transform(X)
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  return np.array(X, dtype=int)
 
 
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  self.discretizer.fit(X)
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  def transform(self, smiles):
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+ df = physchem_featurizer_as_dataframe(self, smiles)
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  X = np.array(df, dtype=np.float32)
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  X = self.nan_filter.transform(X)
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  X = self.imputer.transform(X)
 
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  if self.discretize:
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  X = self.discretizer.transform(X)
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  return np.array(X, dtype=int)
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+