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2.2: Chemical Representations on Computer: Part II

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     UALR 4399/5399: ChemInformatics
    Spring 2017: Belford


    Learning Objectives

    • Understand the principles behind connection table representation of chemical structures
    • Translate structural formulas into simplified connection tables and vice-versa
    • Recognize the parts of a MOL file, a common connection table file format
    • Map the correspondence between features of a structural formula and entries in a MOL file
    • Adjust connection tables to make simple modifications to chemical structures
    • Track how changes in a chemical sketch program and the underlying connection table data relate to each other.

    Like structural formulas, connection tables represent the basic building blocks of structural organic chemistry: atoms and bonds. They encode information and rules about chemical structures in the form of a table that a computer algorithm can parse. A program can then use this information in many ways, to present a visual image to a user, to compare structural features among many compounds and associated data, to provide a link between chemical records in different databases, and much more. Connection tables enable chemical structure information to be programmatically accessible and are the key to most cheminformatics applications.

    This page titled 2.2: Chemical Representations on Computer: Part II is shared under a CC BY-NC-SA 4.0 license and was authored, remixed, and/or curated by Robert Belford.

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