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

FEP+ solubility generator

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.

Parameters: args – Object with input arguments.
Returns: Command line to launch multisim
Raises: 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, schrodinger.application.scisol.fep.graph.Graph]¶

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

Parameters: 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