rdkit.Chem.Crippen module

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

Reference:

    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:

    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:

    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.