Forcefield typing tools

Chemical environments

Tools for representing and operating on chemical environments


This API will be remediated to comply with PEP8.

ChemicalEnvironment Chemical environment abstract base class that matches an atom, bond, angle, etc.

Forcefield typing engines

Engines for applying parameters to chemical systems

The SMIRks-Native Open Force Field (SMIRNOFF)

A reference implementation of the SMIRNOFF specification for parameterizing biomolecular systems

ForceField A factory that assigns SMIRNOFF parameters to a molecular system