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Open UnixJunkie opened this issue 5 years ago • 2 comments

I.e. (partial_charge, radius). Might be an interesting alternative to the current atom typing scheme. Will be parameterized by a FF choice (e.g. MMFF94).

UnixJunkie avatar Aug 18 '20 04:08 UnixJunkie

Might be better suited for some prediction tasks.

UnixJunkie avatar Aug 18 '20 04:08 UnixJunkie

Maybe the partial charge should be discretized?

UnixJunkie avatar Sep 11 '20 02:09 UnixJunkie