Expose option to append SMARTS and atom type to default list

forlilab / Meeko

Interfacing RDKit and AutoDock

GNU Lesser General Public License v2.1

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Closed diogomart closed 11 months ago

diogomart commented 11 months ago

Something like the following, which is easier than getting the defaults and passing the full set of parameters to atom_type_smarts.

mk_prep = MoleculePreparation(append_types='[{"SMARTS": "[Oh1][c]", "atype": "OX"}]')

Using JSON makes it easy to do the same from mk_prepare_ligand.py

althea-hansel commented 11 months ago

Created pull request

diogomart commented 11 months ago

implemented in #56