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LICSS - a chemical spreadsheet in microsoft excel.

Kevin R Lawson1, Jonty Lawson

  • 1Syngenta Ltd, Jealotts Hill Research Centre, Bracknell, Berkshire, RG42 6EY, UK. kevin.lawson@syngenta.com.

Journal of Cheminformatics
|February 4, 2012
PubMed
Summary
This summary is machine-generated.

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LICSS is a lightweight, open-source chemical spreadsheet for Microsoft Excel that handles large datasets efficiently. It offers advanced cheminformatics features and easy installation for corporate environments.

Area of Science:

  • Cheminformatics
  • Computational Chemistry
  • Data Management

Background:

  • Spreadsheet representations are crucial for chemical data assimilation and manipulation.
  • Existing chemical spreadsheet tools often compromise Microsoft Excel's performance with large datasets.
  • Need for searchable chemical data and visualizable structures within spreadsheets.

Purpose of the Study:

  • To introduce LICSS, a lightweight chemical spreadsheet integrated into Microsoft Excel.
  • To enable efficient handling of large chemical datasets without performance degradation.
  • To provide advanced cheminformatics functionalities within a familiar spreadsheet environment.

Main Methods:

  • LICSS stores chemical structures as SMILES strings.
  • Utilizes Java code modules with CDK, JChemPaint, and OPSIN libraries for cheminformatics.

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  • Enables visualization of chemical structures (individual or en masse) and substructure/similarity searching.
  • Main Results:

    • LICSS supports sheets with hundreds of thousands of compounds without compromising Excel performance.
    • Facilitates batch or on-the-fly calculation of molecular descriptors available in CDK.
    • Supports various cheminformatics operations including fingerprint calculation, Sammon mapping, clustering, and R group table creation.

    Conclusions:

    • LICSS is a free, extensible, and open-source chemical spreadsheet for Windows.
    • Designed for easy installation and use in environments without admin privileges.
    • Facilitates efficient chemical data management and analysis within Microsoft Excel.