About

AtomPacker is a Python package for packing nanocluster into supramolecular cages. The package is designed to be user-friendly and easy to integrate with other Python packages.

Issues

AtomPacker package uses GitHub for project management. Please help us by reporting any problems or requests on the Issues page. Only make sure the bug or request has not already been reported. Click on “Search” and enter some keywords to search.

Thank you for helping us improve AtomPacker!

Scientific team

AtomPacker was developed by:

  • João V. S. Guerra [1]

  • Gabriel E. Jara [1]

  • Paulo S. Lopes-de-Oliveira [1]

  • György Szalóki [2]

[1] Brazilian Biosciences National Laboratory, Brazilian Center for Research in Energy and Materials (CNPEM).

[2] Laboratoire Hétérochimie Fondamentale et Appliquée, CNRS, Université Toulouse III─Paul Sabatier.

If you have any further questions, inquires or if you wish to contribute to AtomPacker project, please contact us at joao.guerra@lnbio.cnpem.br.

Citing

If you use AtomPacker in your reserach, please cite the following references:

  • Guerra, J. V. S., Ribeiro-Filho, H. V., Jara, G. E., Bortot, L. O., Pereira, J. G. C., & Lopes-de-Oliveira, P. S. (2021). pyKVFinder: an efficient and integrable Python package for biomolecular cavity detection and characterization in data science. BMC bioinformatics, 22(1), 607. https://doi.org/10.1186/s12859-021-04519-4.

  • (manuscript in preparation) Guerra, J. V. S., Jara, G. E., Lopes-de-Oliveira, P. S., & Szalóki, G. (2024). AtomPacker: a Python package for packing nanocluster into supramolecular cages.

Funding

This work was supported by in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) – Finance Code 001 [Grant Number 88887.928702/2023-00], and Brazilian Center for Research in Energy and Materials (CNPEM).

License

The software is licensed under the terms of the GNU General Public License version 3 (GPL3) and is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.