schrodinger.application.glide_ws.db module

Functions related to the WScore Ligand Database.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.glide_ws.db.initialize_property_table(conn)

schrodinger.application.glide_ws.db.read_property_ids(conn)

Read the WScore scalar properties and their current IDs into a dictionary

schrodinger.application.glide_ws.db.create_properties_table(conn, cur)

Creates the properties table for the WScore ligand database

schrodinger.application.glide_ws.db.create_poses_table(conn, cur)

Creates the pose table for the WScore ligand database

schrodinger.application.glide_ws.db.create_term_data_table(conn, cur)

Creates the term data table for the WScore ligand database

schrodinger.application.glide_ws.db.create_ligands_table(conn, cur)

Creates the ligands table for the WScore ligand database

schrodinger.application.glide_ws.db.create_jobs_table(conn, cur)

Creates the jobs table for the WScore ligand database

schrodinger.application.glide_ws.db.create_structures_table(conn, cur)

Creates the structures table for the WScore ligand database

schrodinger.application.glide_ws.db.create_wscore_database_tables(conn)

Creates the tables needed by the WScore ligand database

schrodinger.application.glide_ws.db.get_md5_sum(input_str)

Returns the hex digest of the input

schrodinger.application.glide_ws.db.compress_structure(st)

schrodinger.application.glide_ws.db.get_job_launch_commmand()

Returns the command used to launch the WScore job

schrodinger.application.glide_ws.db.get_md5_coord_hash_for_structure(st)

Returns the md5 hash of the coordinates for a given structure

schrodinger.application.glide_ws.db.add_info_to_wscore_db(conn, lig, poses, wscore_term_dict, push_sts, job_id)

Push a pose, ligand, job, and possibly a structure to the WScore ligand database

schrodinger.application.glide_ws.db.add_ligand_to_db(cur, lig)

Push a ligand to the ligands table in the WScore database. Returns the ligand id

schrodinger.application.glide_ws.db.add_job_to_db(conn, cur, project, input_file)

Push the current job to the jobs table in the WScore ligand database. Returns the job_id of the job

schrodinger.application.glide_ws.db.add_poses_to_db(cur, poses, job_id, ligand_id, wscore_term_dict, push_sts)

Push a pose to the poses table in the WScore database

schrodinger.application.glide_ws.db.add_structure_to_db(cur, pose_id, st)

Push compressed pose structures to the structures table in the WScore database

schrodinger.application.glide_ws.db.add_term_to_db(cur, pose, pose_id, wscore_term_dict)

Push scoring terms from a given pose to the term_data table in the WScore database