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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
63 stars 30 forks source link

[WIP] updating to openeye charging methods #290

Closed hannahbrucemacdonald closed 4 years ago

hannahbrucemacdonald commented 4 years ago

updating to oequacpac.OEAM1BCCELF10Charges

hannahbrucemacdonald commented 4 years ago

@jchodera - do you know why legacy=True here?

https://github.com/choderalab/openmoltools/blob/33fe47bdafdec6269aa252733ffe9ff8cc046988/openmoltools/openeye.py#L14

To me, it feels like the current version of openeye should be default, and the legacy version should be optional

jchodera commented 4 years ago

To me, it feels like the current version of openeye should be default, and the legacy version should be optional

Agreed!