schrodinger.application.desmond.msj_generator.fep.solubility module¶
- class schrodinger.application.desmond.msj_generator.fep.solubility.SolubilityMsjGenerator(jobname: str, cd_params: Dict[str, object], **kwargs)¶
Bases:
schrodinger.application.desmond.msj_generator.common.BaseMsjGenerator
Generates the msj files needed to run the Solubility FEP workflow.
- WorkflowParamsCls¶
alias of
schrodinger.application.desmond.msj_generator.workflow_params.SolubilityWorkflowParams
- __init__(jobname: str, cd_params: Dict[str, object], **kwargs)¶
See
BaseMsjGenerator
for a description of the input parameters.In addition to these parameters, the following are supported.
- Parameters
hydration_fep_sim_time – The simulation time for the Hydration FEP production stage.
sublimation_fep_sim_time – The simulation time for the Sublimation FEP production stage.
hydration_only – Set to True to only run the hydration leg.
solvation_only – Set to True to run the solvation protocol. Similar to
hydration_only
, but for non-water solvents.rest_enabled – Set to True to enable REST sampling of ligand atoms for hydration/solvation legs and False to disable it. Default is True.
- property fep_type¶
- generate_main_msj() schrodinger.utils.sea.sea.Map ¶
Generate the main msj.
- generate_solvation_msj() schrodinger.application.desmond.multisim.parser.Msj ¶
- generate_subjob_msj(leg_type: schrodinger.application.desmond.constants.FepLegTypes) schrodinger.application.desmond.multisim.parser.Msj ¶
- write_main_msj() str ¶
Write out the main msj and return the filename.
- write_md_msj() str ¶
Write out the md msj and return the filename.
- write_fep_msj()¶
Write out the fep msj files.