schrodinger.application.desmond.starter.generator.abfep module¶
Absolute binding FEP generator
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.desmond.starter.generator.abfep.
prepare_inputs
(inp_path: pathlib.Path, has_ligand_restraint: bool, jobname: pathlib.Path) → Tuple[pathlib.Path, pathlib.Path, List[schrodinger.structure._structure.Structure], List[schrodinger.structure._structure.Structure]]¶ 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
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schrodinger.application.desmond.starter.generator.abfep.
generate
(args: schrodinger.application.desmond.starter.ui.abfep.Args) → List[str]¶ 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