offtop_to_compound
- openff.interchange.components.mbuild.offtop_to_compound(off_top: Topology) Compound [source]
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)