timemachine
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Possibly update charge symmetrization approach
Migrated from https://github.com/proteneer/timemachine/pull/738
At least four approaches possible:
- Current approach -- stereo unaware, but occasionally introducing very small asymmetries in cases like benzene
- Initial approach proposed in #738 -- refinement of current approach -- still average over stereo-unaware atom classes, but reduce number of distinct partial charges assigned to benzene from 3 to 2
- Final approach proposed in #738 -- departure from current approach, average over stereo-sensitive atom classes
- No symmetrization