rdkit.Chem.Crippen

Package rdkit :: Package Chem :: Module Crippen |
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# Module Crippen

source code

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

    Reference:
      S. A. Wildman and G. M. Crippen *JCICS* _39_ 868-873 (1999)

Functions | [hide private]
_ReadPatts(fileName) *Internal Use Only* | source code
_pyGetAtomContribs(mol, patts=None, order=None, verbose=0, force=0) *Internal Use Only* | source code
_Init() | source code
_pyMolLogP(inMol, patts=None, order=None, verbose=0, addHs=1) DEPRECATED... | source code
_pyMolMR(inMol, patts=None, order=None, verbose=0, addHs=1) DEPRECATED... | source code
MolLogP(*x, **y) Wildman-Crippen LogP value | source code
MolMR(*x, **y) Wildman-Crippen MR value | source code

Variables | [hide private]
| _smartsPatterns = ``{``}``
| _patternOrder = ``[``]``
| defaultPatternFileName = ``'``/scratch/RDKit_git/Data/Crippen.txt``'``
| __package__ = ``'``rdkit.Chem``'``

Imports: os, RDConfig, Chem, rdMolDescriptors, numpy, _GetAtomContribs

Function Details | [hide private]

### _ReadPatts(fileName) | source code
    *Internal Use Only*

    parses the pattern list from the data file

### _pyGetAtomContribs(mol, patts=None, order=None, verbose=0, force=0) | source code
    *Internal Use Only*

      calculates atomic contributions to the LogP and MR values

      if the argument *force* is not set, we'll use the molecules stored
      _crippenContribs value when possible instead of re-calculating.

    **Note:** Changes here affect the version numbers of MolLogP and MolMR
      as well as the VSA descriptors in Chem.MolSurf

### _pyMolLogP(inMol, patts=None, order=None, verbose=0, addHs=1) | source code
    DEPRECATED

### _pyMolMR(inMol, patts=None, order=None, verbose=0, addHs=1) | source code
    DEPRECATED

### MolLogP(*x, **y) | source code
    Wildman-Crippen LogP value

    Uses an atom-based scheme based on the values in the paper:
       S. A. 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.

### MolMR(*x, **y) | source code
    Wildman-Crippen MR value

    Uses an atom-based scheme based on the values in the paper:
       S. A. 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.