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CADDForge

CADDForge is the central CADD toolbox framework for running computational chemistry and modelling workflows through a consistent Python API, CLI, plugin system, job model, and pipeline layer.

The project is split into a lightweight core package and tool-specific plugin packages:

Package Purpose
caddforge Metadata-only installer for the complete public toolbox.
caddforge-core Core abstractions, CLI, job execution, backends, pipeline engine, plugin registry.
caddforge-docking Docking and rescoring workflows.
caddforge-descriptors Molecular descriptor and property workflows.
caddforge-md Molecular dynamics setup and execution workflows.
caddforge-fep Absolute and relative free-energy workflows.
caddforge-qm COSMO-RS transfer-free-energy workflow.
caddforge-ml Machine-learning workflows and model utilities.
caddforge-datascience Generic data-science utilities exposed as CADDForge tools.
caddforge-gui Web GUI and plugin GUI extension runtime.
caddforge-docs Installed documentation and optional browser command.

Design goals

  • Standardize CADD workflow execution without putting tool-specific science into core.
  • Keep workflows backend-agnostic through local and HPC backends.
  • Store configs, logs, metadata, and results in predictable run directories.
  • Let plugins declare their inputs, outputs, and pipeline contracts.
  • Support large-scale file and path-collection scatter through the central pipeline executor.

Choose a starting point

The planned caddforge distribution installs the complete public bundle, including caddforge-docs and its offline viewer. Its updated public release is still pending; install published components individually in the meantime. caddforge-core owns Python imports and the CLI, and docs remain optional for selective installations. These pages describe the tagged public component set; check the version matrix and release prerequisites for availability.