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openforcefield / openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.
https://docs.openforcefield.org/projects/interchange
MIT License
71 stars 23 forks source link

Document that topology charges are ignored #1064

Closed mattwthompson closed 1 month ago

mattwthompson commented 1 month ago

Description

Resolves #1059

Checklist

davidlmobley commented 1 month ago

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?

mattwthompson commented 1 month ago

Whoops, yes, this is meant to address #1059!

mattwthompson commented 1 month ago

Should it explicitly say somewhere that in no case can isomorphic molecules end up with different charge sets?

Separate issue (due to my mistake) but in #1070 I'm adding an error when charge_from_molecules includes any isomorphic molecules

codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 93.59%. Comparing base (ea65f20) to head (ca7ded6). Report is 5 commits behind head on develop.

Additional details and impacted files