The Structure Search functionality uses the Elemental sketcher from Dotmatics. Two options are available for matching – exact and substructure – these options will match either complete molecules or substructures within molecules respectively.
For those of you who are familiar with the Access Structures interface available on our website (www.ccdc.cam.ac.uk/structures), these new search capabilities are accessible via the same interface and web address. The only requirement to see the new features is an activated CSD licence for the web browser session which can be set up either through a site IP range or by user log-in and activation.
Structure Search results displayed within the web application for an exact match against the molecule caffeine.
Alongside the Structure Search options, additional text fields are searchable from the Simple Search tab including bioactivity, crystal habit and recrystallisation solvent. More information will also be visible for each entry in the results display including fields like formula, R-factor, crystal habit and temperature of experiment (where available).
We hope that you enjoy the new WebCSD v2 user experience. We hope to further expand this interface in the future to encompass more capabilities and we’d love to heard what you think – all feedback is welcome via firstname.lastname@example.org. More information about this web interface is available through the online FAQs on our support pages to help answer any questions you may have.
Pete Wood, Product Manager for the CSD-System