schrodinger.application.desmond.stage.app.fragment_linking.utils module¶
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exception
schrodinger.application.desmond.stage.app.fragment_linking.utils.
MissingValueError
¶ Bases:
Exception
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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schrodinger.application.desmond.stage.app.fragment_linking.utils.
collect_dg_values
(g: graph.Graph, launch_dir: str, jobname: str)¶ For each fragment linking edge, collect the dg values from the *out.mae files and update the edge properties.
- Parameters
g – Graph to update in place.
launch_dir – Path containing the FepLauncher job outputs.
jobname – Name of the master job.
- Raises
MissingValueError If one or more edges were missing values.