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][source]¶

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.get_num_sublimation_jobs(engine: schrodinger.application.desmond.cmj.Engine) → int[source]¶