openff-interchange documentation

openff-interchange

offtop_to_compound

openff.interchange.components.mbuild.offtop_to_compound(off_top: Topology) → Compound

Convert an OpenFF Topology into an mBuild Compound.

Examples

>>> from openff.toolkit import Molecule, Topology
>>> from openff.interchange.components.mbuild import offtop_to_compound
>>> ethanol = Molecule.from_smiles("CCO")
>>> ethanol.name = "ETH"
>>> methane = Molecule.from_smiles("C")
>>> methane.name = "MET"
>>> top = Topology.from_molecules([ethanol, ethanol, methane, methane])
>>> compound = offtop_to_compound(top)
>>> type(compound), len(compound.children), compound.n_particles, compound.n_bonds
(<class 'mbuild.compound.Compound'>, 4, 28, 24)