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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Check that partial charges are real numbers #55

Closed diogomart closed 11 months ago

diogomart commented 11 months ago

The Gasteiger partial charge method does not have parameters for all elements, e.g. Selenium, so we can end up with NaN and inf (hacky fix for Selenium: 88d640f9e1f5d289fec59bc811bd4ec219625802). Thus, the PDBQT writer should check that partial charges are real numbers, and there should be an escape option bad_charges_ok that defaults to False but can be set to True for docking with the Vina scoring function, in which charges don't matter.

diogomart commented 11 months ago

implemented in 6ee171cf65e5fc5e0f01cb63c358ee7fb8c582d2