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The Royal Society of Chemistry and the delivery of chemistry data repositories for the community

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Abstract

Since 2009 the Royal Society of Chemistry (RSC) has been delivering access to chemistry data and cheminformatics tools via the ChemSpider database and has garnered a significant community following in terms of usage and contribution to the platform. ChemSpider has focused only on those chemical entities that can be represented as molecular connection tables or, to be more specific, the ability to generate an InChI from the input structure. As a structure centric hub ChemSpider is built around the molecular structure with other data and links being associated with this structure. As a result the platform has been limited in terms of the types of data that can be managed, and the flexibility of its searches, and it is constrained by the data model. New technologies and approaches, specifically taking into account a shift from relational to NoSQL databases, and the growing importance of the semantic web, has motivated RSC to rearchitect and create a more generic data repository utilizing these new technologies. This article will provide an overview of our activities in delivering data sharing platforms for the chemistry community including the development of the new data repository expanding into more extensive domains of chemistry data.

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Acknowledgments

ChemSpider is the result of the aggregate work of many contributors extending outside of our own team. Our RSC platforms are supported by a dedicated team of IT specialists. The authors acknowledge the support of the Open Source community, the commercial software vendors (specifically Accelrys, ACD/Labs, GGA Software, OpenEye Scientific Software, Dotmatics and many data providers, curators and users for their contributions to the development of the data content in terms of breadth and quality.

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Authors and Affiliations

  1. Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC, 27587, USA

    Antony Williams & Valery Tkachenko

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  1. Antony Williams
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  2. Valery Tkachenko
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Correspondence to Antony Williams.

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Williams, A., Tkachenko, V. The Royal Society of Chemistry and the delivery of chemistry data repositories for the community. J Comput Aided Mol Des 28, 1023–1030 (2014). https://doi.org/10.1007/s10822-014-9784-5

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  • DOI: https://doi.org/10.1007/s10822-014-9784-5

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