OpenCADD

A Python library for structural cheminformatics.

Overview

This library is still in early stages of development.

• databases.klifs: utilities to query the KLIFS database, offline or online.
• io: read and write molecules from/to files.
• structure.pocket: identification and analysis of protein (sub)pockets.
• structure.superposition (formerly superposer): superimpose macromolecules using sequence and structural information.

Documentation

The Documentation will be available soon.

License

opencadd is free software and is licensed under the MIT license. Copyright (c) 2020, Volkamer Lab

Authors

opencadd is the cumulative work of several members of the Volkamer Lab, as well as contributions from students that have participated in our lab. In no particular order:

• Jaime Rodríguez-Guerra, PhD
• Dominique Sydow
• Dennis Köser, Annie Pham, Enes Kurnaz, Julian Pipart (structural superposition, 2020)

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.