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PropertyFunctor Creates a python based property function that can be added to the global property list. |
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_descList = []
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MolWt = lambda* x,** y:
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HeavyAtomMolWt = lambda x:
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ExactMolWt = lambda* x,** y:
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FpDensityMorgan1 = lambda x:
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FpDensityMorgan2 = lambda x:
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FpDensityMorgan3 = lambda x:
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Imports: collections, Chem, _rdMolDescriptors, rdPartialCharges, rdMolDescriptors, _du, MaxEStateIndex, MinEStateIndex, MaxAbsEStateIndex, MinAbsEStateIndex, qed
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The number of valence electrons the molecule has >>> NumValenceElectrons(Chem.MolFromSmiles('CC')) 14 >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)O')) 18 >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)[O-]')) 18 >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)')) 12 |
The number of radical electrons the molecule has (says nothing about spin state) >>> NumRadicalElectrons(Chem.MolFromSmiles('CC')) 0 >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH3]')) 0 >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH2]')) 1 >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH]')) 2 >>> NumRadicalElectrons(Chem.MolFromSmiles('C[C]')) 3 |
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Generated by Epydoc 3.0.1 on Mon Mar 26 11:18:47 2018 | http://epydoc.sourceforge.net |