molecular fingerprints

https://doi.org/10.1351/goldbook.11474

Descriptions of the structure of a molecule calculated from the properties of each of its atoms and bonds that are then usually condensed into a fixed-length string by a hashing algorithm.

See also: circular fingerprints, Daylight fingerprints, extended connectivity fingerprints, functional class fingerprints, path fingerprints
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 250 [Terms] [Paper]
Citation: 'molecular fingerprints' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11474 RIS BibTex EndNote
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