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Atom-based calculation of LogP and MR using Crippen's approach Reference: S. A. Wildman and G. M. Crippen *JCICS* _39_ 868-873 (1999)
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_smartsPatterns =
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_patternOrder =
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defaultPatternFileName =
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__package__ =
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Imports: os, RDConfig, Chem, rdMolDescriptors, numpy, _GetAtomContribs
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*Internal Use Only* parses the pattern list from the data file |
*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 |
DEPRECATED |
DEPRECATED |
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. |
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. |
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defaultPatternFileName
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