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

Absolute binding FEP generator

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.starter.generator.fep_absolute_binding.prepare_inputs(inp_path: pathlib.Path, has_ligand_restraint: bool, jobname: pathlib.Path) Tuple[pathlib.Path, 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.


args – Command line arguments


Command to launch a multisim job