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NumHDonors(x)
Number of Hydrogen Bond Donors |
source code
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_HDonors(x,
y=Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;... ) |
source code
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NumHAcceptors(x)
Number of Hydrogen Bond Acceptors |
source code
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_HAcceptors(x,
y=Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]... ) |
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_Heteroatoms(x,
y=Chem.MolFromSmarts('[!#6;!#1]')) |
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NumRotatableBonds(x)
Number of Rotatable Bonds |
source code
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_RotatableBonds(x,
y=Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')) |
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HeavyAtomCount(mol)
Number of heavy atoms a molecule. |
source code
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FractionCSP3(x,
y=<Boost.Python.function object at 0x55bb347c4600>)
CalcFractionCSP3( (Mol)mol) -> float :
returns the fraction of C atoms that are SP3 hybridized |
source code
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NumAliphaticCarbocycles(x,
y=<Boost.Python.function object at 0x55bb347c44b0>)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule |
source code
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NumAliphaticHeterocycles(x,
y=<Boost.Python.function object at 0x55bb347c4440>)
CalcNumAliphaticHeterocycles( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule |
source code
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NumAliphaticRings(x,
y=<Boost.Python.function object at 0x55bb347c43d0>)
CalcNumAliphaticRings( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule |
source code
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NumAromaticCarbocycles(x,
y=<Boost.Python.function object at 0x55bb347df190>)
CalcNumAromaticCarbocycles( (Mol)mol) -> int :
returns the number of aromatic carbocycles for a molecule |
source code
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NumAromaticHeterocycles(x,
y=<Boost.Python.function object at 0x55bb347df120>)
CalcNumAromaticHeterocycles( (Mol)mol) -> int :
returns the number of aromatic heterocycles for a molecule |
source code
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NumAromaticRings(x,
y=<Boost.Python.function object at 0x55bb347defd0>)
CalcNumAromaticRings( (Mol)mol) -> int :
returns the number of aromatic rings for a molecule |
source code
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NumSaturatedCarbocycles(x,
y=<Boost.Python.function object at 0x55bb347df270>)
CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
returns the number of saturated carbocycles for a molecule |
source code
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NumSaturatedHeterocycles(x,
y=<Boost.Python.function object at 0x55bb347df200>)
CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
returns the number of saturated heterocycles for a molecule |
source code
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NumSaturatedRings(x,
y=<Boost.Python.function object at 0x55bb347df040>)
CalcNumSaturatedRings( (Mol)mol) -> int :
returns the number of saturated rings for a molecule |
source code
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_fn(x,
y=<Boost.Python.function object at 0x55bb347c44b0>)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule |
source code
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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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_bulkConvert = ( ' CalcFractionCSP3 ' , ' CalcNumAromaticRings ' , ' C ...
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__package__ = ' rdkit.Chem '
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nm = ' NumAliphaticCarbocycles '
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txt = ' CalcNumAliphaticCarbocycles '
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