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openmm / spice-dataset

A collection of QM data for training potential functions

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Include variants with different protonation and tautomeric states

jchodera opened this issue · comments

commented

cc @jeherr

We will want to include variants of some molecules with different protonation and tautomeric states.

Which dataset would be good to start with for adding variants?

I have example code for how to enumerate reasonable variants with Epik here.