Utilities¶
Calculates best RMSD between two pharmacophores. |
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Convenience function which loads all conformers of a molecule into a list of pharmacophore objects. |
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pmapper.utils.
get_rms
(p1, p2)¶ Calculates best RMSD between two pharmacophores.
- Parameters
p1 – the first Pharmacophore class object
p2 – the second Pharmacophore class object
- Returns
best RMSD value between two pharmacophores. Value -1 will be returned if two pharmacophores have different sets of features, e.g. aaHD and aaHDD
- Return type
float
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pmapper.utils.
load_multi_conf_mol
(mol, smarts_features=None, factory=None, bin_step=1, cached=False)¶ Convenience function which loads all conformers of a molecule into a list of pharmacophore objects.
- Parameters
mol – RDKit Mol
smarts_features – dictionary of SMARTS of features obtained with load_smarts function from pmapper.util module. Default: None.
factory – RDKit MolChemicalFeatureFactory loaded with load_factory function from pmapper.util module. Default: None.
bin_step – binning step
cached – whether or not to cache intermediate computation results. This substantially increases speed of repeated computation of a hash or fingerprints.
- Returns
list of pharmacophore objects
Note: if both arguments smarts_features and factory are None the default patterns will be used.