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Better way to select between legacy OEAssignPartialCharges and OEAssignCharges #270

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jchodera opened this issue Mar 18, 2018 · 0 comments
Open

Better way to select between legacy OEAssignPartialCharges and OEAssignCharges #270

jchodera opened this issue Mar 18, 2018 · 0 comments

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@jchodera
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Currently, openmoltools.openeye.get_charges() requires the legacy optional flag be set to choose between new- and old-style openeye charge assignment schemes:
https://github.com/choderalab/openmoltools/blob/master/openmoltools/openeye.py#L69-L76

Can we instead autodetect which version is installed, or even remove support for legacy OpenEye toolkits?
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