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: