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ur-whitelab / nmrgnn

Graph neural network for predicting NMR chemical shifts
MIT License
49 stars 8 forks source link

Check whole protein in check_validty #8

Closed whitead closed 3 years ago

whitead commented 3 years ago

Should trigger error if most hydrogens are bad predictions, like from solvent or units.

whitead commented 3 years ago

Fixed by 693dfec18d962edcc33739aec5f62ca2af1b3c1f