schrodinger.application.desmond.skip_fep_utils module

Collection of functions used to mark whether Structures and Edges should have the FEP stage skipped.

schrodinger.application.desmond.skip_fep_utils.set_structure_skip_fep(st: Structure, reason: schrodinger.application.desmond.constants.SkipFepReason)

Update the structure property to mark that FEP should be skipped.

Parameters

  • st – structure to mark

  • reason – why the FEP stage should be skipped

schrodinger.application.desmond.skip_fep_utils.should_structure_skip_fep(st: Structure, reason: schrodinger.application.desmond.constants.SkipFepReason) → bool

Return True if the structure has been marked to skip FEP for the reason given, False otherwise.

Parameters

  • st – structure to check

  • reason – why the FEP stage should be skipped

schrodinger.application.desmond.skip_fep_utils.clear_structure_skip_fep(st: Structure)

Clear the structure property marking whether FEP should be skipped.

Parameters

st – structure to clear

schrodinger.application.desmond.skip_fep_utils.set_edge_skip_fep(edge: graph.Edge, reason: schrodinger.application.desmond.constants.SkipFepReason)

Update the Edge property to mark that FEP should be skipped.

Parameters

  • edge – edge to mark

  • skip – True to skip, False to not skip

  • reason – why the FEP stage should be skipped. Need only be given if “skip” parameter is True.

schrodinger.application.desmond.skip_fep_utils.should_edge_skip_fep(edge: graph.Edge, reason: schrodinger.application.desmond.constants.SkipFepReason) → bool

Return True if the Edge has been marked to skip FEP for the given reason, False otherwise.

Parameters

  • edge – edge to check

  • reason – why the FEP stage should be skipped

schrodinger.application.desmond.skip_fep_utils.clear_edge_skip_fep(edge: graph.Edge)

Clear the Edge property marking whether FEP should be skipped.

Parameters

edge – edge to clear