Retrain EspalomaCharge with resonance-invariant features - Githubissues

choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.

MIT License

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Retrain EspalomaCharge with resonance-invariant features #18

Open jchodera opened 1 year ago

jchodera commented 1 year ago

Thanks to @ljmartin in #16, we realize we used a resonance-sensitive feature atom.GetTotalValence() in the training of EspalomaCharge 0.0.8.

I've opened this issue so we can track progress toward the following updates:

Retraining EspalomaCharge using the resonance-invariant atom.GetDegree() instead
Removing the ability for users to specify net charge in charge()
Adding tests to make sure the total partial charge matches the net formal charge (to within a tolerance)
Adding tests to make sure carboxylates and other resonance-equivalent atoms end up with the same partial charge
Releasing a new version