OpenCADD is a Python library for structural cheminformatics.

The logo of the OpenCADD project.

Figure: The logo of the OpenCADD project.

OpenCADD is a collection of independent Python modules:

  • structure.superposition: superimpose macromolecules using sequence and structural information.
  • structure.pocket: define and visualize protein (sub)pockets.
  • databases.klifs: query the KLIFS database, offline or online.

Software and resources


  • Dennis Köser, Annie Pham, Enes Kurnaz, Julian Pipart · Structural Alignment 2020 (FU)
  • Julian Pipart, Corey Taylor · Benchmarking OpenCADD’s structural superposition tool, bachelor thesis 2021 (FU)