Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching

In this chapter we strive to provide a comprehensive but reasonably compact overview of the various possibilities for the computational representation of molecules. This includes a detailed introduction to the most commonly used chemical file formats (complemented with a few novel or more specific representations), a thorough overview of the theoretical backgrounds of various molecular fingerprints and descriptors, and a complete section devoted to similarity measures and data fusion approaches. Finally, we provide a list of the most important online chemical databases and conclude the chapter with a short outlook on present trends and future expectations.

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