Radusky, LeandroSerrano Pubull, Luis, 1982-2022-04-052022-04-052022Radusky LG, Serrano L. pyFoldX: enabling biomolecular analysis and engineering along structural ensembles. Bioinformatics. 2022;38(8):2353-5. DOI: 10.1093/bioinformatics/btac0721367-4811http://hdl.handle.net/10230/52827Recent years have seen an increase in the number of structures available, not only for new proteins but also for the same protein crystallized with different molecules and proteins. While protein design software have proven to be successful in designing and modifying proteins, they can also be overly sensitive to small conformational differences between structures of the same protein. To cope with this, we introduce here pyFoldX, a python library that allows the integrative analysis of structures of the same protein using FoldX, an established forcefield and modeling software. The library offers new functionalities for handling different structures of the same protein, an improved molecular parametrization module, and an easy integration with the data analysis ecosystem of the python programming language. pyFoldX rely on the FoldX software for energy calculations and modelling, which can be downloaded upon registration in http://foldxsuite.crg.eu/ and its licence is free of charge for academics. The pyFoldX library is open-source. Full details on installation, tutorials covering the library functionality, and the scripts used to generate the data and figures presented in this paper are available at https://github.com/leandroradusky/pyFoldX.application/pdfeng© Leandro G. Radusky, Luis Serrano 2022. Published by Oxford University Press. This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial Licens (https://creativecommons.org/licenses/by-nc/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly citedBiologia molecularProteïnesProgramariinfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1093/bioinformatics/btac072info:eu-repo/semantics/openAccess