rdkit.Chem.Lipinski module — The RDKit 2025.09.6 documentation

# rdkit.Chem.Lipinski module

Calculation of Lipinski parameters for molecules

rdkit.Chem.Lipinski.FractionCSP3(x, y=<Boost.Python.function object>)
  CalcFractionCSP3( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.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( (rdkit.Chem.rdchem.Mol)mol) -> float :

  > C++ signature :

  >   double CalcPhi(RDKit::ROMol)

rdkit.Chem.Lipinski.RingCount(x)