%0 Journal Article
%T LICSS - a chemical spreadsheet in microsoft excel
%A Kevin R Lawson
%A Jonty Lawson
%J Journal of Cheminformatics
%D 2012
%I BioMed Central
%R 10.1186/1758-2946-4-3
%X LICSS is a lightweight chemical spreadsheet within Microsoft Excel for Windows. LICSS stores structures solely as Smiles strings. Chemical operations are carried out by calling Java code modules which use the CDK, JChemPaint and OPSIN libraries to provide cheminformatics functionality. Compounds in sheets or charts may be visualised (individually or en masse), and sheets may be searched by substructure or similarity. All the molecular descriptors available in CDK may be calculated for compounds (in batch or on-the-fly), and various cheminformatic operations such as fingerprint calculation, Sammon mapping, clustering and R group table creation may be carried out.We detail here the features of LICSS and how they are implemented. We also explain the design criteria, particularly in terms of potential corporate use, which led to this particular implementation.LICSS is an Excel-based chemical spreadsheet with a difference:£¿ It can usefully be used on sheets containing hundreds of thousands of compounds; it doesn't compromise the normal performance of Microsoft Excel£¿ It is designed to be installed and run in environments in which users do not have admin privileges; installation involves merely file copying, and sharing of LICSS sheets invokes automatic installation£¿ It is free and extensibleLICSS is open source software and we hope sufficient detail is provided here to enable developers to add their own features and share with the community.The familiar Chemical Spreadsheet paradigm is an extremely useful way of presenting structural information together with calculated or measured structural properties. Indeed, most software which handles or stores chemical data will make available a tabular view implementing at least some of the more common spreadsheet functionality such as sorting by columns. Many excellent chemical spreadsheet tools are commercially available and there are also notable freeware/open source examples [1]. Most such software is self-contained which, of
%U http://www.jcheminf.com/content/4/1/3