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Calculation of Lipinski parameters for molecules
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HDonorSmarts = Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;
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HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,
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HeteroatomSmarts = Chem.MolFromSmarts('[!#6;!#1]')
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RotatableBondSmarts = Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$
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NHOHSmarts = Chem.MolFromSmarts('[#8H1,#7H1,#7H2,#7H3]')
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NOCountSmarts = Chem.MolFromSmarts('[#7,#8]')
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NumHDonors = lambda x:
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_HDonors | |||
NumHAcceptors = lambda x:
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_HAcceptors | |||
NumHeteroatoms = lambda x:
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_Heteroatoms | |||
NumRotatableBonds = lambda x:
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_RotatableBonds | |||
NOCount = lambda x:
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NHOHCount = lambda x:
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RingCount = lambda x:
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_bulkConvert = "CalcFractionCSP3", "CalcNumAromaticRings", "Ca
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Imports: Chem, rdMolDescriptors
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HDonorSmarts
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HAcceptorSmarts
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RotatableBondSmarts
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_bulkConvert
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