Document that topology charges are ignored #1064
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I read the updated doc strings, and I'm not sure the changes make the implications sufficiently clear for a use case like Irfan's. Should it explicitly say somewhere that in no case can isomorphic molecules end up with different charge sets? |
IAlibay
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Oct 1, 2024
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@mattwthompson this seems to address #1059 but not #1058 is this intended? (the fixes says 1058, the linked issue is 1059..)
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Whoops, yes, this is meant to address #1059! |
Separate issue (due to my mistake) but in #1070 I'm adding an error when |
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Description
Resolves #1059
Checklist
from_smirnoff_without_charge_from_moleculessilently assigns all isormophic molecules the same partial charges #1059