BisKit

Biskit is an incredible software that is completely free and open source. It is built on Python and provides a lot of intuitive classes that can be used for various structural bioinformatics research tasks. With Biskit, you can manipulate and analyze macromolecular structures, protein complexes, and molecular dynamics trajectories.

One of the most impressive features of Biskit is its ability to integrate external programs and new algorithms into complex structural bioinformatics workflows. This means that you can delegate calculations to established programs like Xplor, Amber, Hex, Prosa, and Hmmer with ease. Additionally, Biskit has interfaces that allow for easy addition of further software.

Biskit simplifies parallelization of calculations using PVM (Parallel Virtual Machine). This is beneficial for complex structural bioinformatics workflows, which require high-performance computing.

Biskit comes with a variety of incredible features that enable performing molecular structure analysis, automated conformal sampling, automated homology modeling, multi-model protein-protein (cross-) docking, quasiharmonic entropy calculations, parallelizing, and automating your own structural bioinformatics workflows.

In conclusion, if you’re looking for a powerful open-source Python library for structural bioinformatics research, Biskit is the software you should consider. It has everything you’ll need to manipulate, analyze and parallelize molecular structures with ease.