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.