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NREL / nfp

Keras layers for end-to-end learning with rdkit and pymatgen
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Shree changes #18

Open shreesowndarya opened 2 years ago

shreesowndarya commented 2 years ago

Adding in example with xtb json

  1. preprocessing
  2. building a model fro YSI prediction

Adding in necessary JSON files for YSI prediction

Updates to xtb_preprocessor.py to incorporate bond_indices

pstjohn commented 2 years ago

Hey Shree,

Is there any way we could demo this without adding ~200 new json files to this repository? Im wondering if you could just download them from another source in the demo notebook. This package gets used in a few other places, so it might be a pain to have to download those even when we're not doing anything with xtb.

shreesowndarya commented 2 years ago

Is it ok to have it as a zipped folder instead?