Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
Molecule Fingerprints
Fingerprints are a method for encoding molecular structure, a kind of feature extractor for molecules. The functions in this paclet allow you to fine-tune the parameters used in this featurization process
Types of fingerprints
— features based on all atoms within a given "radius"
— features based on paths
— features based on pairs of atom and the distance between them
— a predefined set of substructure keys
— use a custom set of molecule patterns in a fingerprint
Fingerprint comparison
— fingerprint distance between molecules
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