Full API#

ProDock exposes a modular, workflow-oriented API spanning structure intake, preprocessing, docking, postprocessing, database persistence, command-line automation, and reusable I/O utilities.

Browse the package by pipeline stage or infrastructure layer. The layout below mirrors a full docking campaign: prepare inputs, run engines, analyze poses, and persist results for downstream many-to-many querying.

Top-level workflow orchestration, campaign execution, and result containers.

Protein and ligand structure loading, parsing, preparation, and geometry helpers.

Input cleaning, normalization, format conversion, and docking-ready preparation.

Engine wrappers, campaign builders, batch docking, and parallel execution workflows.

Pose crawling, interaction analysis, similarity metrics, and result visualization.

SQLite-backed storage, pose records, interaction tables, and many-to-many querying.

JSON-first command-line entry points for reproducible end-to-end docking runs.

Parsing, RDKit conversion, logging, and utility helpers shared across workflows.