schrodinger.application.desmond.starter.generator.abfep module

Absolute binding FEP generator

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.starter.generator.abfep.prepare_inputs(inp_path: pathlib.Path, has_ligand_restraint: bool, jobname: pathlib.Path) → Tuple[pathlib.Path, graph.Graph][source]

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.abfep.generate(args: schrodinger.application.desmond.starter.ui.abfep.Args) → List[str][source]

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

Parameters

args – Command line arguments

Returns

Command to launch a multisim job