Custom features support¶
User can use custom pharmacophore features for pharmacohpore creation. They should be loaded from an external file and explicitly passed to functions which create pharmacophores.
Loads RDKit factory with custom feature patterns from a file. |
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Loads custom SMARTS patterns of features from a file. |
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pmapper.customize.load_factory(filename=None)¶ Loads RDKit factory with custom feature patterns from a file.
- Parameters
filename (str) – file name of fdef format file. If None the default patterns will be loaded. Default: None.
- Returns
object of MolChemicalFeatureFactory class
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pmapper.customize.load_smarts(filename=None)¶ Loads custom SMARTS patterns of features from a file.
- Parameters
filename (str) – name of a text containing SMARTS patterns of pharmacophore features. If None the default patterns will be loaded. Default: None.
- Returns
dictionary where keys are feature labels and values are tuples of corresponding SMARTS patterns in RDKit Mol format
- Return type
dict