This necessity, together with the size of the stored objects, can lead to rapid degradation of performance for spreadsheets containing large numbers of structures.īearing the foregoing in mind, LICSS was designed to appeal particularly to corporate users of Excel for Windows. To ensure that structure objects display and sort properly, it is usually necessary to intercept several of Excel's fundamental calls (such as the main calculation routine). Structures are usually stored on the spreadsheets as some kind of object (including structure-layout or image data) which may be interpreted by the chemistry engine for visualisation and calculation purposes. Solutions of this type are typically implemented as Excel AddIns, using Visual Basic for Applications (VBA) to interface with chemistry engines. Two well-known realisations of this approach are Isis for Excel and Accord for Excel. This tactic appears extremely attractive partly because the potential developer can concentrate on implementing chemical functionality but also because of the ubiquity and power of Excel. The last point suggests a different approach in which the chemistry engine is build on top of Excel. It is extremely difficult to provide spreadsheet features (powerful calculated columns, visualisation, macro language, etc) which begin to rival those of the industry standard, Microsoft Excel - a program already very familiar to target users.
#EXCEL CHEMISTRY ADD IN SOFTWARE#
The user must get to grips with an entirely new piece of software overcoming a potentially steep learning curve This of course is trivial in the case of a 'home' or independent user but may pose almost insurmountable challenges in a 'locked-down' corporate environment
#EXCEL CHEMISTRY ADD IN INSTALL#
This approach has certain potential disadvantages however, particularly considered in the context of a corporate environment:Īn interested user needs to buy/download and install the software. Most such software is self-contained which, of course, gives the developers maximum freedom of implementation. Many excellent chemical spreadsheet tools are commercially available and there are also notable freeware/open source examples. 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. The familiar Chemical Spreadsheet paradigm is an extremely useful way of presenting structural information together with calculated or measured structural properties. LICSS 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.
#EXCEL CHEMISTRY ADD IN CODE#
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. 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.
Representations of chemical datasets in spreadsheet format are important for ready data assimilation and manipulation.