schrodinger.application.desmond.starter.generator.fep_absolute_binding module¶

Absolute binding FEP generator

schrodinger.application.desmond.starter.generator.fep_absolute_binding.prepare_inputs(inp_path: pathlib.Path, has_ligand_restraint: bool, jobname: pathlib.Path) → Tuple[pathlib.Path, schrodinger.application.scisol.fep.graph.Graph]¶: Given the user defined input file, write fmp and mae files for use in ab fep workflow :param inp_path: The input file path, either an fmp or mae :param has_ligand_restraint: whether the ligand restraint option was used

schrodinger.application.desmond.starter.generator.fep_absolute_binding.generate(args: schrodinger.application.desmond.starter.ui.fep_absolute_binding.Args) → List[str]¶

Generate the files and a command to run multisim for the absolute binding FEP workflow.