Update physchem_desc.py
Browse files- physchem_desc.py +2 -1
physchem_desc.py
CHANGED
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@@ -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)
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@@ -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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