rdkit.Chem.Lipinski module¶
Calculation of Lipinski parameters for molecules
- rdkit.Chem.Lipinski.FractionCSP3(x, y=<nanobind.nb_func object>)¶
CalcFractionCSP3(mol: rdkit.Chem.rdchem.Mol) -> float
returns the fraction of C atoms that are SP3 hybridized
- 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=<nanobind.nb_func object>)¶
CalcNumAliphaticCarbocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule
- rdkit.Chem.Lipinski.NumAliphaticHeterocycles(x, y=<nanobind.nb_func object>)¶
CalcNumAliphaticHeterocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule
- rdkit.Chem.Lipinski.NumAliphaticRings(x, y=<nanobind.nb_func object>)¶
CalcNumAliphaticRings(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule
- rdkit.Chem.Lipinski.NumAmideBonds(x, y=<nanobind.nb_func object>)¶
CalcNumAmideBonds(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of amide bonds in a molecule
- rdkit.Chem.Lipinski.NumAromaticCarbocycles(x, y=<nanobind.nb_func object>)¶
CalcNumAromaticCarbocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aromatic carbocycles for a molecule
- rdkit.Chem.Lipinski.NumAromaticHeterocycles(x, y=<nanobind.nb_func object>)¶
CalcNumAromaticHeterocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aromatic heterocycles for a molecule
- rdkit.Chem.Lipinski.NumAromaticRings(x, y=<nanobind.nb_func object>)¶
CalcNumAromaticRings(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of aromatic rings for a molecule
- rdkit.Chem.Lipinski.NumAtomStereoCenters(x, y=<nanobind.nb_func object>)¶
CalcNumAtomStereoCenters(mol: rdkit.Chem.rdchem.Mol) -> int
Returns the total number of atomic stereocenters (specified and unspecified)
- rdkit.Chem.Lipinski.NumBridgeheadAtoms(x, y=<nanobind.nb_func object>)¶
CalcNumBridgeheadAtoms(mol: rdkit.Chem.rdchem.Mol, atoms: object | None = None) -> int
Returns the number of bridgehead atoms (atoms shared between rings that share at least two bonds)
- 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=<nanobind.nb_func object>)¶
CalcNumHeterocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of heterocycles for a molecule
- rdkit.Chem.Lipinski.NumRotatableBonds(x)¶
Number of Rotatable Bonds
- rdkit.Chem.Lipinski.NumSaturatedCarbocycles(x, y=<nanobind.nb_func object>)¶
CalcNumSaturatedCarbocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of saturated carbocycles for a molecule
- rdkit.Chem.Lipinski.NumSaturatedHeterocycles(x, y=<nanobind.nb_func object>)¶
CalcNumSaturatedHeterocycles(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of saturated heterocycles for a molecule
- rdkit.Chem.Lipinski.NumSaturatedRings(x, y=<nanobind.nb_func object>)¶
CalcNumSaturatedRings(mol: rdkit.Chem.rdchem.Mol) -> int
returns the number of saturated rings for a molecule
- rdkit.Chem.Lipinski.NumSpiroAtoms(x, y=<nanobind.nb_func object>)¶
CalcNumSpiroAtoms(mol: rdkit.Chem.rdchem.Mol, atoms: object | None = None) -> int
Returns the number of spiro atoms (atoms shared between rings that share exactly one atom)
- rdkit.Chem.Lipinski.NumUnspecifiedAtomStereoCenters(x, y=<nanobind.nb_func object>)¶
CalcNumUnspecifiedAtomStereoCenters(mol: rdkit.Chem.rdchem.Mol) -> int
Returns the number of unspecified atomic stereocenters
- rdkit.Chem.Lipinski.Phi(x, y=<nanobind.nb_func object>)¶
CalcPhi(mol: rdkit.Chem.rdchem.Mol) -> float
From Quantitative Structure-Activity Relationships 8, 221-224 (1989). NOTE: Because hybridization is used to calculate this, results may differ from other implementations which have different conventions for assigning hybridization
- rdkit.Chem.Lipinski.RingCount(x)¶
