Molecular fingerprints

Datagrok supports calculation of the following fingerprints:

Fingerprint	Description
RDKFingerprint	RDKit topological fingerprint for a molecule
MACCSKeys	SMARTS-based implementation of the 166 public MACCS keys
AtomPair	Atom-Pair fingerprints of molecule, hashed
TopologicalTorsion	Topological torsion fingerprints of molecule, hashed
Morgan/Circular	Family of fingerprints, better known as circular fingerprints, is built by applying the Morgan algorithm to a set of user-supplied atom invariants

See also:

• Fingerprints - Screening and similarity
• RDKFingerprint
• MACCSKeys
• AtomPair
• TopologicalTorsion
• Morgan/Circular