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choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.
MIT License
38 stars 5 forks source link

removeHs=False #14

Open yuanqing-wang opened 1 year ago

yuanqing-wang commented 1 year ago

to fix https://github.com/choderalab/espaloma_charge/issues/8

mikemhenry commented 1 year ago

@yuanqing-wang is this still needed? It looks like #8 has been closed.

mikemhenry commented 1 year ago

Reading the issue and the function doc string, seems to indecate we do want to keep the H.

jchodera commented 1 year ago

Could we add a test to make sure (1) we get the same number of charges as there are atoms, and (2) we throw an Exception if the input mol2 file does not have explicit hydrogens?

jchodera commented 1 year ago

@yuanqing-wang : I think we still need some updates here before we can merge this.