rdkit.Chem.Lipinski module

Calculation of Lipinski parameters for molecules

rdkit.Chem.Lipinski.FractionCSP3(x, y=<Boost.Python.function object>)

CalcFractionCSP3( (Mol)mol) -> float :

returns the fraction of C atoms that are SP3 hybridized

C++ signature :

double CalcFractionCSP3(RDKit::ROMol)

rdkit.Chem.Lipinski.HeavyAtomCount(mol)

Number of heavy atoms a molecule.

rdkit.Chem.Lipinski.NHOHCount(x)

Number of NHs or OHs

rdkit.Chem.Lipinski.NOCount(x)

Number of Nitrogens and Oxygens

rdkit.Chem.Lipinski.NumAliphaticCarbocycles(x, y=<Boost.Python.function object>)

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)

rdkit.Chem.Lipinski.NumAliphaticHeterocycles(x, y=<Boost.Python.function object>)

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)

rdkit.Chem.Lipinski.NumAliphaticRings(x, y=<Boost.Python.function object>)

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)

rdkit.Chem.Lipinski.NumAmideBonds(x, y=<Boost.Python.function object>)

CalcNumAmideBonds( (Mol)mol) -> int :

returns the number of amide bonds in a molecule

C++ signature :

unsigned int CalcNumAmideBonds(RDKit::ROMol)

rdkit.Chem.Lipinski.NumAromaticCarbocycles(x, y=<Boost.Python.function object>)

CalcNumAromaticCarbocycles( (Mol)mol) -> int :

returns the number of aromatic carbocycles for a molecule

C++ signature :

unsigned int CalcNumAromaticCarbocycles(RDKit::ROMol)

rdkit.Chem.Lipinski.NumAromaticHeterocycles(x, y=<Boost.Python.function object>)

CalcNumAromaticHeterocycles( (Mol)mol) -> int :

returns the number of aromatic heterocycles for a molecule

C++ signature :

unsigned int CalcNumAromaticHeterocycles(RDKit::ROMol)

rdkit.Chem.Lipinski.NumAromaticRings(x, y=<Boost.Python.function object>)

CalcNumAromaticRings( (Mol)mol) -> int :

returns the number of aromatic rings for a molecule

C++ signature :

unsigned int CalcNumAromaticRings(RDKit::ROMol)

rdkit.Chem.Lipinski.NumAtomStereoCenters(x, y=<Boost.Python.function object>)

CalcNumAtomStereoCenters( (Mol)mol) -> int :

Returns the total number of atomic stereocenters (specified and unspecified)

C++ signature :

unsigned int CalcNumAtomStereoCenters(RDKit::ROMol)

rdkit.Chem.Lipinski.NumBridgeheadAtoms(x, y=<Boost.Python.function object>)

CalcNumBridgeheadAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :

Returns the number of bridgehead atoms (atoms shared between rings that share at least two bonds)

C++ signature :

unsigned int CalcNumBridgeheadAtoms(RDKit::ROMol [,boost::python::api::object=None])

rdkit.Chem.Lipinski.NumHAcceptors(x)

Number of Hydrogen Bond Acceptors

rdkit.Chem.Lipinski.NumHDonors(x)

Number of Hydrogen Bond Donors

rdkit.Chem.Lipinski.NumHeteroatoms(x)

Number of Heteroatoms

rdkit.Chem.Lipinski.NumHeterocycles(x, y=<Boost.Python.function object>)

CalcNumHeterocycles( (Mol)mol) -> int :

returns the number of heterocycles for a molecule

C++ signature :

unsigned int CalcNumHeterocycles(RDKit::ROMol)

rdkit.Chem.Lipinski.NumRotatableBonds(x)

Number of Rotatable Bonds

rdkit.Chem.Lipinski.NumSaturatedCarbocycles(x, y=<Boost.Python.function object>)

CalcNumSaturatedCarbocycles( (Mol)mol) -> int :

returns the number of saturated carbocycles for a molecule

C++ signature :

unsigned int CalcNumSaturatedCarbocycles(RDKit::ROMol)

rdkit.Chem.Lipinski.NumSaturatedHeterocycles(x, y=<Boost.Python.function object>)

CalcNumSaturatedHeterocycles( (Mol)mol) -> int :

returns the number of saturated heterocycles for a molecule

C++ signature :

unsigned int CalcNumSaturatedHeterocycles(RDKit::ROMol)

rdkit.Chem.Lipinski.NumSaturatedRings(x, y=<Boost.Python.function object>)

CalcNumSaturatedRings( (Mol)mol) -> int :

returns the number of saturated rings for a molecule

C++ signature :

unsigned int CalcNumSaturatedRings(RDKit::ROMol)

rdkit.Chem.Lipinski.NumSpiroAtoms(x, y=<Boost.Python.function object>)

CalcNumSpiroAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :

Returns the number of spiro atoms (atoms shared between rings that share exactly one atom)

C++ signature :

unsigned int CalcNumSpiroAtoms(RDKit::ROMol [,boost::python::api::object=None])

rdkit.Chem.Lipinski.NumUnspecifiedAtomStereoCenters(x, y=<Boost.Python.function object>)

CalcNumUnspecifiedAtomStereoCenters( (Mol)mol) -> int :

Returns the number of unspecified atomic stereocenters

C++ signature :

unsigned int CalcNumUnspecifiedAtomStereoCenters(RDKit::ROMol)

rdkit.Chem.Lipinski.Phi(x, y=<Boost.Python.function object>)

CalcPhi( (Mol)mol) -> float :

C++ signature :

double CalcPhi(RDKit::ROMol)

rdkit.Chem.Lipinski.RingCount(x)