Atom-typing and force field dissemination.

copied from cf-staging / foyer

Installers

conda install

  • noarch  v0.10.0
To install this package with conda run:
conda install -c conda-forge foyer

Description

Foyer 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.


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