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  • Here, we present an easily accessible software toolkit, called ENCORE, which can be used to compare conformational ensembles generated either from simulations alone or synergistically with experiments. ENCORE is freely available and extendable, integrates with the established MDAnalysis software package, reads ensemble data in many common formats, and can work with large trajectory files. The library, called ENCORE (http://encore-similarity.github.io/encore), interfaces with the MDAnalysis molecular analysis toolkit [14] and can be used both as a Python library and from the command line. ENCORE is freely available (http://encore-similarity.github.io/encore), together with its documentation and several examples on how to use it, and is distributed under the GNU general public license, version 3.
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