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openmm / spice-dataset

A collection of QM data for training potential functions
MIT License
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Include variants with different protonation and tautomeric states #23

Closed jchodera closed 2 years ago

jchodera commented 2 years ago

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.