Package rdkit :: Package Chem :: Module Lipinski

Module Lipinski

Calculation of Lipinski parameters for molecules

Functions

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_NumMatches(mol, smarts)

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NumHDonors(x)
Number of Hydrogen Bond Donors

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_HDonors(x, y=<rdkit.Chem.rdchem.Mol object>)

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NumHAcceptors(x)
Number of Hydrogen Bond Acceptors

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_HAcceptors(x, y=<rdkit.Chem.rdchem.Mol object>)

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NumHeteroatoms(x)
Number of Heteroatoms

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_Heteroatoms(x, y=<rdkit.Chem.rdchem.Mol object>)

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NumRotatableBonds(x)
Number of Rotatable Bonds

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_RotatableBonds(x, y=<rdkit.Chem.rdchem.Mol object>)

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NOCount(x)
Number of Nitrogens and Oxygens

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NHOHCount(x)
Number of NHs or OHs

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RingCount(x)

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HeavyAtomCount(mol)
Number of heavy atoms a molecule.

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FractionCSP3(x, y=<Boost.Python.function object at 0x1fbe590>)
CalcFractionCSP3( (Mol)mol) -> float : returns the fraction of C atoms that are SP3 hybridized

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NumAliphaticCarbocycles(x, y=<Boost.Python.function object at 0x1fbe440>)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

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NumAliphaticHeterocycles(x, y=<Boost.Python.function object at 0x1fbe3d0>)
CalcNumAliphaticHeterocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule

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NumAliphaticRings(x, y=<Boost.Python.function object at 0x1fbe360>)
CalcNumAliphaticRings( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule

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NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x1fbe210>)
CalcNumAromaticCarbocycles( (Mol)mol) -> int : returns the number of aromatic carbocycles for a molecule

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NumAromaticHeterocycles(x, y=<Boost.Python.function object at 0x1fbe1a0>)
CalcNumAromaticHeterocycles( (Mol)mol) -> int : returns the number of aromatic heterocycles for a molecule

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NumAromaticRings(x, y=<Boost.Python.function object at 0x1fbd600>)
CalcNumAromaticRings( (Mol)mol) -> int : returns the number of aromatic rings for a molecule

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NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x1fbe2f0>)
CalcNumSaturatedCarbocycles( (Mol)mol) -> int : returns the number of saturated carbocycles for a molecule

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NumSaturatedHeterocycles(x, y=<Boost.Python.function object at 0x1fbe280>)
CalcNumSaturatedHeterocycles( (Mol)mol) -> int : returns the number of saturated heterocycles for a molecule

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NumSaturatedRings(x, y=<Boost.Python.function object at 0x1fbe0c0>)
CalcNumSaturatedRings( (Mol)mol) -> int : returns the number of saturated rings for a molecule

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_fn(x, y=<Boost.Python.function object at 0x1fbe440>)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

source code

Variables

[hide private]

HDonorSmarts = <rdkit.Chem.rdchem.Mol object>

HAcceptorSmarts = <rdkit.Chem.rdchem.Mol object>

HeteroatomSmarts = <rdkit.Chem.rdchem.Mol object>

RotatableBondSmarts = <rdkit.Chem.rdchem.Mol object>

NHOHSmarts = <rdkit.Chem.rdchem.Mol object>

NOCountSmarts = <rdkit.Chem.rdchem.Mol object>

_bulkConvert = ('CalcFractionCSP3', 'CalcNumAromaticRings', 'C...

__package__ = 'rdkit.Chem'

nm = 'NumAliphaticCarbocycles'

txt = 'CalcNumAliphaticCarbocycles'

Imports: Chem, rdMolDescriptors, _cfn

Function Details

[hide private]

FractionCSP3(x, y=<Boost.Python.function object at 0x1fbe590>)

source code


CalcFractionCSP3( (Mol)mol) -> float :
    returns the fraction of C atoms that are SP3 hybridized

    C++ signature :
        double CalcFractionCSP3(RDKit::ROMol)

NumAliphaticCarbocycles(x, y=<Boost.Python.function object at 0x1fbe440>)

source code


CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticCarbocycles(RDKit::ROMol)

NumAliphaticHeterocycles(x, y=<Boost.Python.function object at 0x1fbe3d0>)

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CalcNumAliphaticHeterocycles( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticHeterocycles(RDKit::ROMol)

NumAliphaticRings(x, y=<Boost.Python.function object at 0x1fbe360>)

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CalcNumAliphaticRings( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticRings(RDKit::ROMol)

NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x1fbe210>)

source code


CalcNumAromaticCarbocycles( (Mol)mol) -> int :
    returns the number of aromatic carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumAromaticCarbocycles(RDKit::ROMol)

NumAromaticHeterocycles(x, y=<Boost.Python.function object at 0x1fbe1a0>)

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CalcNumAromaticHeterocycles( (Mol)mol) -> int :
    returns the number of aromatic heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumAromaticHeterocycles(RDKit::ROMol)

NumAromaticRings(x, y=<Boost.Python.function object at 0x1fbd600>)

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CalcNumAromaticRings( (Mol)mol) -> int :
    returns the number of aromatic rings for a molecule

    C++ signature :
        unsigned int CalcNumAromaticRings(RDKit::ROMol)

NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x1fbe2f0>)

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CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
    returns the number of saturated carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedCarbocycles(RDKit::ROMol)

NumSaturatedHeterocycles(x, y=<Boost.Python.function object at 0x1fbe280>)

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CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
    returns the number of saturated heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedHeterocycles(RDKit::ROMol)

NumSaturatedRings(x, y=<Boost.Python.function object at 0x1fbe0c0>)

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CalcNumSaturatedRings( (Mol)mol) -> int :
    returns the number of saturated rings for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedRings(RDKit::ROMol)

_fn(x, y=<Boost.Python.function object at 0x1fbe440>)

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CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticCarbocycles(RDKit::ROMol)

Variables Details

[hide private]

_bulkConvert

Value:

('CalcFractionCSP3',
 'CalcNumAromaticRings',
 'CalcNumSaturatedRings',
 'CalcNumAromaticHeterocycles',
 'CalcNumAromaticCarbocycles',
 'CalcNumSaturatedHeterocycles',
 'CalcNumSaturatedCarbocycles',
 'CalcNumAliphaticRings',
...