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PTools: an opensource molecular docking library

Abstract : Background Macromolecular docking is a challenging field of bioinformatics. Developing new algorithms is a slow process generally involving routine tasks that should be found in a robust library and not programmed from scratch for every new software application. Results We present an object-oriented Python/C++ library to help the development of new docking methods. This library contains low-level routines like PDB-format manipulation functions as well as high-level tools for docking and analyzing results. We also illustrate the ease of use of this library with the detailed implementation of a 3-body docking procedure. Conclusion The PTools library can handle molecules at coarse-grained or atomic resolution and allows users to rapidly develop new software. The library is already in use for protein-protein and protein-DNA docking with the ATTRACT program and for simulation analysis. This library is freely available under the GNU GPL license, together with detailed documentation.
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Contributor : Sébastien Fiorucci <>
Submitted on : Tuesday, December 15, 2020 - 7:03:05 PM
Last modification on : Wednesday, December 30, 2020 - 3:05:05 AM
Long-term archiving on: : Tuesday, March 16, 2021 - 8:20:22 PM


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Adrien Saladin, Sébastien Fiorucci, Pierre Poulain, Chantal Prévost, Martin Zacharias. PTools: an opensource molecular docking library. BMC Structural Biology, BioMed Central, 2009, 9, pp.27. ⟨10.1186/1472-6807-9-27⟩. ⟨hal-02545587⟩



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