Internal structures/conversions notes

9https://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)

xSo, 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 with QM-to-cheminfomatics molecule conversions:

• BenchmarkFF: https://github.com/vtlim/benchmarkff

• OFFTK’s Molecule.from_qcschema fxn https://github.com/openforcefield/openforcefield/blob/master/openforcefield/topology/molecule.py#L3799-L3875  

• Trevor’s “hacking around” script repo https://github.com/MobleyLab/openff-spellbook

Notes from an old call with Wagner, Eastmen, Naden, others:

GitHub discussion on this: