rdkit.Chem.Lipinski module — The RDKit 2016.09.1 documentation

# 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)