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openforcefield / smarty

Chemical perception tree automated exploration tool.
http://openforcefield.org
MIT License
19 stars 8 forks source link

Migrate to new charging engine (waiting) #235

Open davidlmobley opened 7 years ago

davidlmobley commented 7 years ago

The February OpenEye toolkit release introduces OEAssignCharges and OEAssignPartialCharges is basically deprecated (see https://docs.eyesopen.com/toolkits/python/quacpactk/OEProtonFunctions/OEAssignCharges.html#OEProton::OEAssignCharges) so we should migrate at some point.

jchodera commented 7 years ago

How is this used in the "current best practices" manner?

davidlmobley commented 7 years ago

@jchodera - I think it's a drop-in-replacement for the old one, but it's possible @cbayly13 has built some of his conformer stuff into it so that we can remove some of the machinery we had to use with the old one. I have this on the list to bring up in my next call with him but have not yet discussed it with him.

davidlmobley commented 7 years ago

See https://github.com/choderalab/openmoltools/issues/252 -- we need to NOT do this for now as there is no partial bond order access in the new charging engine; marking as "wontfix" for now.