schrodinger.application.phase.packages.shape_screen_al_utils module¶
- schrodinger.application.phase.packages.shape_screen_al_utils.get_jobdj()¶
- Returns
JobDJ with specific settings.
- Return type
queue.JobDJ object
- schrodinger.application.phase.packages.shape_screen_al_utils.get_runtime_path(path)¶
- schrodinger.application.phase.packages.shape_screen_al_utils.get_host_ncpu()¶
Return the host and number of CPU that should be used to submit subjobs. This function works both running under job control and not.
- Return type
str, int
- schrodinger.application.phase.packages.shape_screen_al_utils.get_top_ligands_from_csv_list_as_smi(csv_list, output_smi, num_ligands, smi_col=0, title_col=1)¶
Get the top ligands from a list of .csv files. Write the selected ligands to output .smi file.
- Parameters
csv_list (list(str)) – list of .csv files containing the ligands.
output_csv (str) – name of output .csv file.
num_ligands (int) – number of ligands to select.