A program to generate dihedral values in order to perform conformational sampling on :
- peptide-like molecules (or any set of two torsion angles),
- five-membered rings,
- six-membered rings.
Pucke.rs help menu :
--peptide NUM : to generate torsion angles for peptide-like systems
--fivering NUM : to generate torsion angles for five-membered ring systems
--sixring NUM : to generate torsion angles for six-membered ring systems
-h or --help : to print this menu.
# --peptide NUM (samples `NUM^2` conformations).
# --fivering NUM (samples `NUM^2` conformations).
# --sixring NUM (samples approx. `NUM` conformations).
# Example usage :
$ puckers --peptide 37
$ puckers --fivering 21
$ puckers --sixring 630
- Install Rust
- Install pucke.rs
# Download the repository anywhere on your system
$ git clone https://github.com/jrihon/puckers.git
# Go to the directory where the repository is installed on your system
$ cd puckers
# Install using the Rust's package manager
$ cargo install --path . --releaseIf you've used pucke.rs or any of its parts, please cite the following published article :
[1] Rihon, J., Reynders, S., Bernardes Pinheiro, V. et al. The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomers. J Cheminform 17, 53 (2025). https://doi.org/10.1186/s13321-025-00977-7
@article{Rihon_2025,
title={The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomers},
volume={17},
ISSN={1758-2946},
url={http://dx.doi.org/10.1186/s13321-025-00977-7},
DOI={10.1186/s13321-025-00977-7},
number={1},
journal={Journal of Cheminformatics},
publisher={Springer Science and Business Media LLC},
author={Rihon, Jérôme and Reynders, Sten and Bernardes Pinheiro, Vitor and Lescrinier, Eveline},
year={2025},
month=apr
}Written and designed by Jérôme Rihon