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NREL / nfp

Keras layers for end-to-end learning with rdkit and pymatgen
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Shree changes #17

Closed shreesowndarya closed 2 years ago

shreesowndarya commented 2 years ago

I have added in xtb_preprosseing to incorporate features from xtb.

  1. the bonds in the molecule are determined by the Wilber bond order with a default cutoff of 0.3
  2. the atom and bond features are read in from an xtb json file
  3. Update the default preprocess class to take in json file in the function call.
  4. Added in examples for generation of xTB based graph in example folder
shreesowndarya commented 2 years ago

I did check the check separately on Jupyter notebook but I couldn't figure out how its set up here.

pstjohn commented 2 years ago

you should be able to run pytest locally to run the test suite