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    • Batch conversions using ChemDraw/Excel

    • Interconvert an unlimited of molecules between SMILES, structures, and chemical names.
    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 8 Min
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  • ChemDraw converts English chemical names into chemical structure diagrams, and vice-versa, and does the same for SMILES strings. This video demonstrates those interconversions in a batch context, using ChemDraw/Excel:

    • The basics: Structure-to-name and Structure-to-SMILES
    • One-at-a-time in ChemDraw; batch conversions in ChemDraw/Excel
    • Batch conversion SMILES to structure
    • Batch conversion name to structure
    • Using batch conversions to standardize names
    • Using batch conversions to standardize representations
    ChemDraw's Name<=>Struct converter recognizes the official rules and recommendations of the International Union of Pure and Applied Chemistry (IUPAC), the International Union of Biochemistry and Molecular Biology (IUBMB), and the Chemical Abstracts Service (CAS), as well as shorthand, slang, and neologisms of everyday usage. This video demonstrates a large batch conversion (2,400 molecules) using shorthand names (parsed together by prefix and suffix components).

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      • Excel spreadsheet mentioned at the start of the video, so you can follow the same steps yourself

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