schrodinger.application.glide_ws.merge module

schrodinger.application.glide_ws.merge.parse_cmd_arguments(cmd_args=None)

schrodinger.application.glide_ws.merge.validate_args(args)

schrodinger.application.glide_ws.merge.get_reader(fnames)

schrodinger.application.glide_ws.merge.get_combined_reader(wscore_files, mmgbsa_files)

schrodinger.application.glide_ws.merge.process_input_poses(complexes)

This function locates the Glide output posefiles and MMGBSA output files from the user-defined job directory from the selected complexes only. While the docking files are required to exist, the MMGBSA files do not.

schrodinger.application.glide_ws.merge.get_outfile_names(outfile, complex_names)

Returns the output structure file name and csv file name for the given complex names.

schrodinger.application.glide_ws.merge.get_gbshift_for_complex_list(model, complexes)

Constructs a flattened-list of the complex gbshifts, two for each complex (charged and uncharged)

schrodinger.application.glide_ws.merge.merge(wscore_files, mmgbsa_files, complexes, gbsa_score_params, gbshifts, csvwriter=None)