Overview#
workflow-first molecular docking
Automate docking, then reuse the same results for analysis
Prepare structures, build docking inputs, run campaigns across engines, and keep poses, scores, and interactions queryable in one SQLite database.
Tutorial
Follow the workflow
Structure, preprocess, dock, postprocess, database, and automation pages stay grouped under one tutorial hub.
Architecture
Understand the design
See why ProDock uses a pose-centric database and how the package is split into reusable layers.
API
Scan the package
Start with a short API page, then move to a larger automodule-based reference under the same API section.
Store once, analyze many times#
Package map
Core orchestration stays compact while structure, preprocess, docking, postprocess, and database modules remain reusable.
Database overview
Catalog tables feed a central poses table, which branches into score and interaction storage.
