Atom-typing and force field dissemination.
copied from cf-staging / foyerFoyer is an open-source Python tool that enables users to define and apply force field atom-typing rules in a format that is both human- and machine-readable and provides a framework for force field dissemination, thus eliminating ambiguity in atom-typing and improving reproducibility. Foyer defines force fields in an XML format, where SMARTS strings are used to define the chemical context of a particular atom type and "overrides" are used to set rule precedence, rather than a rigid hierarchical scheme.
