openff-interchange documentation

openff-interchange

offmol_to_compound

openff.interchange.components.mbuild.offmol_to_compound(off_mol: Molecule) → Compound

Convert an OpenFF Molecule into an mBuild Compound.

Examples

>>> from openff.toolkit import Molecule
>>> from openff.interchange.components.mbuild import offmol_to_compound
>>> mol = Molecule.from_smiles("CCO")
>>> compound = offmol_to_compound(mol)
>>> type(compound), compound.n_particles, compound.n_bonds
(<class 'mbuild.compound.Compound'>, 9, 8)