Digital Chemistry

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Digital Chemistry is a cheminformatics company basked in the UK that develops toolkits and applications for chemical and pharmaceutical research.[1] BCI is a subsidiary of Digital Chemistry.[1] Products and services distributed by Digital Chemistry include:[2]

  • Torus™ - A suite of cheminformatics software, comprising both client and server-based applications, which enable the handling of Markush structures alongside discrete molecules within an Oracle database environment. Versions include Torus:Server, Torus:View (free Windows client providing rudimentary search and display capabilities), and Torus:Navigator (fully-functional registration client, in development).
  • Software Toolkit components for creating custom applications. The Digital Chemistry Toolkit can integrate with toolkits available from Accelrys and Daylight.[3]
    • Markush Toolkit Components - Allow the rapid analysis of large combinatorial libraries. Designed to calculate properties and perform library analysis without requiring any enumeration until absolutely necessary.[3]
    • Clustering Toolkit Component - Designed to deal with very large datasets in as short a time as possible. A range of different clustering algorithms is available, including parallel implementations for suitable hardware.[3]
    • Diversity Toolkit Component - Exploration of chemical space is assisted by comparative measures of the structural and property diversity of the datasets concerned.[3]
    • Fingerprint and Dictionary Generation Toolkit Component - Allow the generation of binary structure fingerprints and fragment dictionaries from structures held in a number of industry standard formats.[3]
    • MOLSMART Toolkit Component - This allows the conversion of structures or structural queries represented in MDL formats into their equivalent Daylight formats.[3]
  • Web Services that operate as stand-alone systems, and require no third-party infrastructure to operate.[4]
    • Fingerprinting Server - Allows BCI format fingerprints to be generated using any of a number of supplied dictionaries, as well as those generated by customers.[4]
    • Clustering Server - Allows the job of processing many millions of data items to be handled by a dedicated server or server farm.[4]
  • Various consulting services, with a focus on chemical informatics.[5]


  1. 1.0 1.1 "About Us." Digital Chemistry website, Accessed September 16, 2011.
  2. "Products." Digital Chemistry website, Accessed September 16, 2011.
  3. 3.0 3.1 3.2 3.3 3.4 3.5 "Toolkits." Digital Chemistry website, Accessed September 16, 2011.
  4. 4.0 4.1 4.2 "Web Services." Digital Chemistry website, Accessed September 16, 2011.
  5. "Consultancy Services." Digital Chemistry website, Accessed September 16, 2011.

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