The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Would it be possible to update the NAGL pins to stay current with new 0.3.x releases? Just to check that newer releases don't break anything terrible here.
I dropped Python 3.9 in 0.3.8, whereas the toolkit still tests on it, so I've set the lower bound to 0.3.7 here.
Would it be possible to update the NAGL pins to stay current with new 0.3.x releases? Just to check that newer releases don't break anything terrible here. I dropped Python 3.9 in 0.3.8, whereas the toolkit still tests on it, so I've set the lower bound to 0.3.7 here.