CCDC selects Dotmatics to support 2D Queries

Dotmatics, a leading provider of scientific informatics solutions and services, announced that the Cambridge Crystallographic Data Centre (CCDC) has integrated Dotmatics Elemental JavaScript sketcher into the Cambridge Structural Database (CSD). The CSD is a repository of experimentally determined organic and metal-organic crystal structures used by pharmaceutical, biotech, and materials research companies and academic institutions worldwide. This announcement is part of an improved web-based CSD structure searching interface announced today by CCDC.

The structure search functionality within WebCSD v2 uses the Elemental JavaScript sketcher from Dotmatics to match exact or substructure 2D drawings with complete molecules or substructures within molecules respectively. All active CSD license holders have immediate access to the new 2D structure search features.

"We selected Dotmatics Elemental due to its intuitiveness and ease of use for 2D molecular sketching across all web-enabled devices," said Pete Wood, Product Manager for CCDC’s CSD-System. "Dotmatics provides accessible chemical sketching appropriate for our wide range of users including educators, academic researchers and industrial scientists across a broad spectrum of chemistry."

Dotmatics Elemental is a chemical sketcher that enables scientists to draw, edit, and save structures and reactions, and calculate chemical properties. In addition to the lightweight JavaScript component for sketching in-line in webpages being used by the CCDC, Elemental is available as a fully-featured desktop application and an iOS app. The component makes it easy to deploy on premise or in the cloud. Elemental allows for multiple export options including molfile, rxnfile, SMILES and SMARTS formats. It automatically flags violations of allowed valences.

"The CSD is an essential resource to scientists around the world", said Mike Hartshorn, DPhil, CSO of Dotmatics. "Combining Elemental JavaScript and WebCSD v2 allows scientists to access the full power of structure searching across the CSD in all modern web browsers"