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Molecule Fingerprints and Visualization

Molecule fingerprints are a method of representing a molecule as a sequence of bits, either on or off, that still encodes important information about the molecular structure. These fingerprints can be used for a "molecular distance function" for substructure screening or as inputs to machine learning functions. In this talk, Jason Biggs introduces the concept of molecule fingerprints and shows the different fingerprint types coming in Version 12.2 of the Wolfram Language, as well as showcasing many enhancements to MoleculePlot.

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Channels: Technology Conference

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