Health AI Central
Peer-Reviewed Publication
J Chem Phys2024;160(20)May 28, 2024Journal Article

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs.

Christopher J Woods1,2,3, Lester O Hedges1,3, Adrian J Mulholland2, Maturos Malaisree2, Paolo Tosco4, Hannes H Loeffler4, Miroslav Suruzhon5, Matthew Burman3, Sofia Bariami6, Stefano Bosisio6, Gaetano Calabro6, Finlay Clark6, Antonia S J S Mey6, Julien Michel3,6
1Advanced Computing Research Centre, University of Bristol, Bristol, United Kingdom.
2Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, United Kingdom.
3OpenBioSim Community Interest Company, Edinburgh, United Kingdom.
4Cresset, Cambridgeshire, United Kingdom.
5Exscientia Plc., Oxford, United Kingdom.
6EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom.
PubMed DOI

Abstract

Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs. It provides a collection of file parsers and information converters that together make it easier to combine and leverage the functionality of many other programs and libraries. This empowers researchers to use sire to write a…

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