OCDocker.DB package

Subpackages

• OCDocker.DB.Models package
  • Submodules
    • OCDocker.DB.Models.Base module
      • Base
      • base
    • OCDocker.DB.Models.Complexes module
      • Complexes
    • OCDocker.DB.Models.Ligands module
      • Ligands
    • OCDocker.DB.Models.Receptors module
      • Receptors
  • Module contents
    • Modules

Submodules

• OCDocker.DB.DB module
  • create_tables()
  • export_db_to_csv()
  • export_table_to_csv()
  • setup_database()
• OCDocker.DB.DBMinimal module
  • DatabaseError
  • MissingDatabaseDependencyError
  • DatabaseConfigurationError
  • DatabaseCreationNotAllowedError
  • DatabaseCreationError
  • DatabaseConnectionError
  • DatabaseSettings
    • DatabaseSettings.backend
    • DatabaseSettings.host
    • DatabaseSettings.user
    • DatabaseSettings.password
    • DatabaseSettings.database
    • DatabaseSettings.optimizedb
    • DatabaseSettings.port
    • DatabaseSettings.sqlite_path
  • normalize_db_backend()
  • database_exists()
  • create_database()
  • validate_database_config()
  • build_database_urls()
  • get_default_engine()
  • get_default_session()
  • cleanup_engine()
  • cleanup_session()
  • create_database_if_not_exists()
  • create_engine()
  • create_session()
• OCDocker.DB.DUDEz module
  • prepare()
  • run_gnina()
  • run_plants()
  • run_smina()
  • run_vina()
• OCDocker.DB.LITPCBA module
  • prepare()
  • run_gnina()
  • run_plants()
  • run_smina()
  • run_vina()
• OCDocker.DB.PDBbind module
  • prepare()
  • read_index()
  • run_gnina()
  • run_plants()
  • run_smina()
  • run_vina()
• OCDocker.DB.baseDB module
  • prepare()
  • run_docking()

Module contents

Database package.

Usage:

import OCDocker.DB as ocdb

Modules

• baseDB: Base database helpers and shared workflows.

• DB: Database creation and ORM utilities.

• DBMinimal: Minimal database helpers.

• DUDEz: DUDE-Z dataset helpers.

• PDBbind: PDBbind dataset helpers.

• Models: ORM model definitions.