The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
This PR adds errors if the molecule getting assigned charges has elements that are not covered (which will actually break the model) or simply has bonds that are not represented in the training data (simply not recommended).
Side note -- looks like training partly to dipole/ESPs really did decrease similarity to actual charge values, especially for small molecules... I had to loosen tests.
This PR adds errors if the molecule getting assigned charges has elements that are not covered (which will actually break the model) or simply has bonds that are not represented in the training data (simply not recommended).
Side note -- looks like training partly to dipole/ESPs really did decrease similarity to actual charge values, especially for small molecules... I had to loosen tests.