rdkit.Chem.Lipinski module

Calculation of Lipinski parameters for molecules

rdkit.Chem.Lipinski.FractionCSP3(x, y=<Boost.Python.function object at 0x2fd13e0>)

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 at 0x2f977c0>)

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 at 0x2f97750>)

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 at 0x2c52bb0>)

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.NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x2f7b840>)

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 at 0x2f7b7d0>)

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 at 0x2fa2370>)

CalcNumAromaticRings( (Mol)mol) -> int :

returns the number of aromatic rings for a molecule

C++ signature :

unsigned int CalcNumAromaticRings(RDKit::ROMol)

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.NumRotatableBonds(x)

Number of Rotatable Bonds

rdkit.Chem.Lipinski.NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x2c52b40>)

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 at 0x2c52ad0>)

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 at 0x2fa23e0>)

CalcNumSaturatedRings( (Mol)mol) -> int :

returns the number of saturated rings for a molecule

C++ signature :

unsigned int CalcNumSaturatedRings(RDKit::ROMol)

rdkit.Chem.Lipinski.RingCount(x)