added ability to handle 'None' partial charges on OFFMols by j-wags · Pull Request #119 · openmm/openmmforcefields
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jchodera merged 1 commit intoopenmm:masterfrom
Jun 16, 2020Merged
added ability to handle 'None' partial charges on OFFMols#119
jchodera merged 1 commit intoopenmm:masterfrom
added ability to handle 'None' partial charges on OFFMols#119
jchodera merged 1 commit intoopenmm:masterfrom
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j-wags
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Jun 16, 2020
j-wags
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This PR fixes an issue that will come up with the upcoming OFF Toolkit 0.7.0 release, where we distinguish between mol.partial_charges=None versus zeros. More details are here: openforcefield/openff-toolkit#486 (comment)
jchodera approved these changes Jun 16, 2020
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Making a note that we should remove this code once openforcefield/openff-toolkit#488 is addressed
jchodera
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