openff-interchange documentation

openff-interchange

models

Custom Pydantic models.

Classes

AngleKey	A unique identifier of the atoms associated in an angle potential.
BondKey	A unique identifier of the atoms associated in a bond potential.
ChargeIncrementTopologyKey	Subclass of TopologyKey for use with charge increments only.
ChargeModelTopologyKey	Subclass of TopologyKey for use with charge models only.
ImproperTorsionKey	A unique identifier of the atoms associated in an improper torsion potential.
LibraryChargeTopologyKey	A unique identifier of the atoms associated with a library charge.
PotentialKey	A unique identifier of an instance of physical parameters as applied to a segment of a chemical topology.
ProperTorsionKey	A unique identifier of the atoms associated in a proper torsion potential.
SingleAtomChargeTopologyKey	Shim class for storing the result of charge_from_molecules.
TopologyKey	A unique identifier of a segment of a chemical topology.
VirtualSiteKey	A unique identifier of a virtual site in the scope of a chemical topology.