PROPKA 3: Heuristic \(\text{p}K_\text{a}\) prediction

Release

3.4.0+5.gbeddb0a.dirty

Date

Nov 22, 2021

PROPKA 3 predicts the \(\text{p}K_\text{a}\) values of ionizable groups in proteins [Sondergaard2011] and protein-ligand complexes based on the 3D structure [Olsson2011].

This package installs the propka3 command and the propka Python package.

License and source code

PROPKA 3 is released under the GNU Lesser General Public License v2.1 (see the files LICENSE in the repository for details).

Source code is available in the public GitHub repository https://github.com/jensengroup/propka.

Getting help

Please report bugs and feature requests for PROPKA through the Issue Tracker.

Contributing

PROPKA welcomes new contributions. To contribute code, submit a pull request against the master branch in the propka repository.

Citation

If you use PROPKA 3 in published work please cite [Sondergaard2011] and [Olsson2011].

Indices and tables