https9https://github.com/leeping/forcebalance vs https://github.com/openforcefield/openforcefield-forcebalance
Openforcefield-forcebalance: dumping ground for OpenFF-specific driver scripts for ForceBalance, and data retrieval/validation scripts from QCA. Also for releases (storing tarball of data and release notes)
SoxSo, openff-fb actually DOES have some automation for retrieving molecules from QCArchive and trying to turn them into cheminformatics/OFF molecules (and validating that their connectivity didn’t rearrange during QM operation).
Places where places with QM-to-cheminfomatics molecule conversions:
...
Google drive docs | ||
---|---|---|
|
GitHub discussion on this:
Github link macro | ||
---|---|---|
|