schrodinger.application.desmond.stage.app.fragment_linking.utils module¶
- exception schrodinger.application.desmond.stage.app.fragment_linking.utils.MissingValueError¶
Bases:
Exception
- 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 main job.
- Raises
MissingValueError – If one or more edges were missing values.