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Computing small molecule energies using a SMIRNOFF force field

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These examples illustrate how to compute small molecule vacuum energies (for example, for different conformers of the same molecule) using a SMIRNOFF force field.

  • conformer_energies.ipynb contains an example illustrating the computation of conformer energies using a SMIRNOFF force field
  • conformer_energies.py is a CLI utility for computing conformer energies using the "Sage" (openff-2.0.0) SMIRNOFF force field. It can be run on example data with python conformer_energies.py -f ruxolitinib_conformers.sdf