rdkit.Chem.Crippen module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Crippen module

Atom-based calculation of LogP and MR using Crippen’s approach

Reference:
  19. 1. Wildman and G. M. Crippen JCICS _39_ 868-873 (1999)

`rdkit.Chem.Crippen.` `MolLogP`(*x, **y)

  Wildman-Crippen LogP value

  Uses an atom-based scheme based on the values in the paper:
    19. 1. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

  Arguments

  > - inMol: a molecule
  > - addHs: (optional) toggles adding of Hs to the molecule for the calculation. If true, hydrogens will be added to the molecule and used in the calculation.

`rdkit.Chem.Crippen.` `MolMR`(*x, **y)

  Wildman-Crippen MR value

  Uses an atom-based scheme based on the values in the paper:
    19. 1. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

  Arguments

  > - inMol: a molecule
  > - addHs: (optional) toggles adding of Hs to the molecule for the calculation. If true, hydrogens will be added to the molecule and used in the calculation.