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TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Add Job class for ConfGF conformer model #233

Open YHordijk opened 6 months ago

YHordijk commented 6 months ago

Many AI models have been developed to approximate the conformational space of a molecule. One recent model is ConfGF. It would be nice to have a Job class that can be used to run this model on a molecule.

This would involve:

  1. Convert a molecule to a smiles string
  2. Call the model python cgconv/scripts/gen.py with some settings
  3. Post-process the results, for example we want to be sure that the isomerism is correct