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

FEP+ generator Version 0.1

schrodinger.application.desmond.starter.generator.fep_plus.is_covalent(filename: str) → bool¶: Determine if the given file is for covalent FEP. The file could be either a structure file or a graph file. This function shall be used with caution with structure inputs, since the covalent_inputs function called here might also identify some structure inputs for “PRM Stability” or “PRM Thermostability” as “covalent_ligand” type.

schrodinger.application.desmond.starter.generator.fep_plus.validate_covalent_fmp(filename)¶: Make sure the fmp file is generated by >= 19-2 release that adds i_fep_cov_protein_bb_atom to atom’s property.

schrodinger.application.desmond.starter.generator.fep_plus.generate(args: schrodinger.application.desmond.starter.ui.fep_plus.FepPlusArgs) → List[str]¶

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