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Check that partial charges are real numbers #55

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diogomart opened this issue Jul 24, 2023 · 1 comment
Closed

Check that partial charges are real numbers #55

diogomart opened this issue Jul 24, 2023 · 1 comment

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@diogomart
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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: 88d640f). 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
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implemented in 6ee171c

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