schrodinger.application.desmond.starter.generator.fep_solubility module

FEP+ solubility generator

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.starter.generator.fep_solubility.generate(args: schrodinger.application.desmond.starter.ui.fep_solubility.FepSolubilityArgs) List[str]

Generate the files and command line to run multisim for the solubility workflow.


args – Object with input arguments.


Command line to launch multisim


SystemExit – If preparing the job without launching it.

schrodinger.application.desmond.starter.generator.fep_solubility.prepare_inputs(inp_path: pathlib.Path, jobname: str) Tuple[pathlib.Path, pathlib.Path, graph.Graph]

Given the user defined input file, write fmp and mae files for use in solubility workflow


inp_path – The input file path, either an fmp or mae. The mae can either contain a list of single molecules or a list of crystal structures