Awesome
OpenCADD
A Python library for structural cheminformatics.
Overview
Some modules of this library are still in early stages of development as indicated below.
databases.klifs
: utilities to query the KLIFS database, offline or online.- :construction:
io
: read and write molecules from/to files. - :construction:
structure.pocket
: identification and analysis of protein (sub)pockets. - :construction:
structure.superposition
(formerlysuperposer
): superimpose macromolecules using sequence and structural information.
Documentation
The documentation is available here.
Citation
If you are using the OpenCADD-KLIFS module, please cite our JOSS publication:
@article{Sydow2022,
doi = {10.21105/joss.03951},
url = {https://doi.org/10.21105/joss.03951},
year = {2022},
publisher = {The Open Journal},
volume = {7},
number = {70},
pages = {3951},
author = {Dominique Sydow and Jaime Rodríguez-Guerra and Andrea Volkamer},
title = {OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database},
journal = {Journal of Open Source Software}
}
If you are using other modules of the OpenCADD package, please cite our Zenodo entry.
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.