drugforge.data.backend.openeye.split_openeye_design_unit

drugforge.data.backend.openeye.split_openeye_design_unit(du, lig=None, lig_title=None)[source]
Parameters:

  • du (oechem.OEDesignUnit) – Design Unit to be saved

  • lig (oechem.OEGraphMol, optional)

  • lig_title (str, optional) – ID of Ligand to be saved to the Title tag in the SDF, by default None

  • include_solvent (bool, optional) – Whether to include solvent in the complex, by default True

Returns:

  • lig (oechem.OEGraphMol) – OE object containing ligand

  • protein (oechem.OEGraphMol) – OE object containing only protein

  • complex (oechem.OEGraphMol) – OE object containing ligand + protein