drugforge.modeling.modeling.du_to_complex

drugforge.modeling.modeling.du_to_complex(du, include_solvent=False)[source]

Convert OEDesignUnit to OEGraphMol containing the protein and ligand from du.

Parameters:

  • du (oechem.OEDesignUnit) – OEDesignUnit object to extract from.

  • include_solvent (bool, default=False) – Whether to include solvent molecules.

Returns:

Molecule with protein and ligand from du

Return type:

oechem.OEGraphMol