conformer_energies

Computing small molecule energies using a SMIRNOFF force field

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-2.1.0) SMIRNOFF force field. It can be run on example data with python conformer_energies.py -f ruxolitinib_conformers.sdf