Conclusions: LICSS is an Excel-based chemical spreadsheet with a difference: We also explain the design criteria, particularly in terms of potential corporate use, which led to this particular implementation. We detail here the features of LICSS and how they are implemented. 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. Compounds in sheets or charts may be visualised (individually or en masse), and sheets may be searched by substructure or similarity.
Chemical operations are carried out by calling Java code modules which use the CDK, JChemPaint and OPSIN libraries to provide cheminformatics functionality. LICSS stores structures solely as Smiles strings. Summary: LICSS is a lightweight chemical spreadsheet within Microsoft Excel for Windows. However, within this group, the performance of Excel is often compromised, particularly in terms of the number of compounds which can usefully be stored on a sheet. Many such chemical spreadsheet tools are available, some operating in the familiar Microsoft Excel environment. In addition to the normal spreadsheet facilities, chemical spreadsheets need to have visualisable chemical structures and data searchable by chemical as well as textual queries. LICSS - a chemical spreadsheet in microsoft excel Kevin R Lawson1* and Jonty Lawson2Ībstract Background: Representations of chemical datasets in spreadsheet format are important for ready data assimilation and manipulation. Lawson and Lawson Journal of Cheminformatics 2012, 4:3
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