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Molecular fingerprints

Datagrok supports calculation of the following fingerprints:

FingerprintDescription
RDKFingerprintRDKit topological fingerprint for a molecule
MACCSKeysSMARTS-based implementation of the 166 public MACCS keys
AtomPairAtom-Pair fingerprints of molecule, hashed
TopologicalTorsionTopological torsion fingerprints of molecule, hashed
Morgan/CircularFamily of fingerprints, better known as circular fingerprints, is built by applying the Morgan algorithm to a set of user-supplied atom invariants

See also: