openff-fragmenter

openff-fragmenter copied to clipboard

I get this warning when using the fragmenter, despite GPU-Omega working on my end:

from openff.toolkit.topology import Molecule
from openff.fragmenter.fragment import WBOFragmenter
from openeye import oeomega

tor_opts = oeomega.OETorDriveOptions()
tor_opts.SetUseGPU(True)


parent_molecule = Molecule.from_smiles(smiles)
frag_engine = WBOFragmenter()
result = frag_engine.fragment(parent_molecule)

Warning: Cannot perform Hydrogen sampling with GPU-Omega: GPU-Omega disabled.

I cannot trace back to where the warning comes from in the fragmenter script.