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QR space #87

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UnixJunkie opened this issue Aug 18, 2020 · 2 comments
Open

QR space #87

UnixJunkie opened this issue Aug 18, 2020 · 2 comments
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feature prio 02 research

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@UnixJunkie
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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
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Might be better suited for some prediction tasks.

@UnixJunkie
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Maybe the partial charge should be discretized?

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