Package rdkit :: Package Chem :: Module Lipinski
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Module Lipinski

source code

Calculation of Lipinski parameters for molecules

Functions [hide private]
 
_NumMatches(mol, smarts) source code
 
NumHDonors(x)
Number of Hydrogen Bond Donors
source code
 
_HDonors(x, y=<rdkit.Chem.rdchem.Mol object>) source code
 
NumHAcceptors(x)
Number of Hydrogen Bond Acceptors
source code
 
_HAcceptors(x, y=<rdkit.Chem.rdchem.Mol object>) source code
 
NumHeteroatoms(x)
Number of Heteroatoms
source code
 
_Heteroatoms(x, y=<rdkit.Chem.rdchem.Mol object>) source code
 
NumRotatableBonds(x)
Number of Rotatable Bonds
source code
 
_RotatableBonds(x, y=<rdkit.Chem.rdchem.Mol object>) source code
 
NOCount(x)
Number of Nitrogens and Oxygens
source code
 
NHOHCount(x)
Number of NHs or OHs
source code
 
RingCount(x) source code
 
HeavyAtomCount(mol)
Number of heavy atoms a molecule.
source code
 
FractionCSP3(x, y=<Boost.Python.function object at 0x1fbe590>)
CalcFractionCSP3( (Mol)mol) -> float : returns the fraction of C atoms that are SP3 hybridized
source code
 
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
source code
 
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
source code
 
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
source code
 
NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x1fbe210>)
CalcNumAromaticCarbocycles( (Mol)mol) -> int : returns the number of aromatic carbocycles for a molecule
source code
 
NumAromaticHeterocycles(x, y=<Boost.Python.function object at 0x1fbe1a0>)
CalcNumAromaticHeterocycles( (Mol)mol) -> int : returns the number of aromatic heterocycles for a molecule
source code
 
NumAromaticRings(x, y=<Boost.Python.function object at 0x1fbd600>)
CalcNumAromaticRings( (Mol)mol) -> int : returns the number of aromatic rings for a molecule
source code
 
NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x1fbe2f0>)
CalcNumSaturatedCarbocycles( (Mol)mol) -> int : returns the number of saturated carbocycles for a molecule
source code
 
NumSaturatedHeterocycles(x, y=<Boost.Python.function object at 0x1fbe280>)
CalcNumSaturatedHeterocycles( (Mol)mol) -> int : returns the number of saturated heterocycles for a molecule
source code
 
NumSaturatedRings(x, y=<Boost.Python.function object at 0x1fbe0c0>)
CalcNumSaturatedRings( (Mol)mol) -> int : returns the number of saturated rings for a molecule
source code
 
_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>)

source code 

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>)

source code 

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>)

source code 

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>)

source code 

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>)

source code 

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>)

source code 

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>)

source code 

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>)

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)


Variables Details [hide private]

_bulkConvert

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