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Run fingerprint over multiple conformations of the same molecule #168
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In fact, to make it work with ProLIF, I had to do the following:
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Hi @forcefield, In its current form there's no alternative to providing each conformer as a separate molecule, the pharmacophore search is done at the same stage as the geometry checks in each interaction class. PS: you can create a copy of a mol with a specific conformer ID with conformer_mol = Chem.Mol(self.molecule, confId=self._current_conf_id) |
In Fingerprint.run_from_iterable(), it expects that the iterable yields a molecule. Sometimes we would like to iterate over different conformers of the same molecule, such that the pharmacophores can be perceived once and applied to multiple coordinates.
Can this be done? Ideally, it will be great for lig_iterable to yield either rdkit.Chem.Mol or rdkit.Chem.Conformer.
Currently, I have to do the following
Thanks!
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