ScreenAble uses the Structure Data File (*.sdf) file format in reporting formats and as an export option for use with other cheminformatic software. This format is in the public domain and widely used by Chemists to share information. The SDFile Reader is a ScreenAble utility for extracting the "structures" and "data" from an SDF into an interface for further use. The file contents may be sorted, subset by row and/or column and used to produce new output files. This tool can also read files that contain single-line chemical notations of SMILES or INCHI strings (and data) and transform them to SDF format. For Customers using the built-in Substance Registry tables, it also functions as an upload utility. A Query feature that retrieves SUBSTANCE table records by ID or Library membership is now available.

The Chemistry community is a prolific producer of Open Source software. Most of this software is designed for command line or batched use or available as code libraries of functions. ScreenAble Solutions has used a variety of these tools and found that one in particular, NCDK, is well-suited for integration into ScreenAble's existing platform architecture.

Beginning with ScreenAble Version 4.0, NCDK's runtime libraries are used for all cheminformatics in the application. NCDK.Display has the ability to render 2D-chemical structures in SVG format. This format is web browser friendly and can be scaled without loss of resolution. The SDFile Reader generates user-configurable StructureReport or StructureTable devices like that shown at left. Both outputs let users view structures in full-page views via use of mouse-click and can be "published" and shared with others as HTML files. An example StructureReport can be seen (here).

Other NCDK features in the utility include generation of Chemical Descriptors and Similarity / Substructure search capabilities. NCDK has very extensive cheminformatic capabilities and we look forward to implementing many more of these in future ScreenAble releases.