schrodinger.application.desmond.fragment_linking.utils module

exception schrodinger.application.desmond.fragment_linking.utils.MissingValueError

Bases: Exception

__init__

Initialize self. See help(type(self)) for accurate signature.

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.desmond.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.