What Is Daylight Fingerprint Generator in RDKit

Cheminformatics Tutorials - Herong's Tutorial Examples

∟Daylight Fingerprint Generator in RDKit

∟What Is Daylight Fingerprint Generator in RDKit

This section provides a quick introduction on the Daylight Fingerprint Generator provided in the RDKit library.

What Is Daylight Fingerprint Generator in RDKit? - Daylight Fingerprint Generator in RDKit allows you to generate molecular fingerprints using the Daylight fingerprint method developed by Daylight Chemical Information Systems Inc.. For more details, see "Daylight Fingerprint Method - 1987" section in this book.

Main features of the Daylight Fingerprint Generator:

Capable to encode non-linear paths in fingerprints.
Capable to output fingerprints as a collection of identifiers.
Capable to output fingerprints as a fixed-length bit string.

Daylight fingerprint generator in RDKit library is referred as RDK fingerprint generator. There are several ways to access the Daylight Fingerprint Generator in the RDKit library.

1. Calling the rdkit.Chem.rdmolops.RDKFingerprint(mol, fpSize) method, which returns a fingerprint as a bit string of length fpSize representing combined subgraphs for a given molecule.

2. Calling the rdkit.Chem.rdmolops.UnfoldedRDKFingerprintCountBased(mol) method, which returns a fingerprint as a collection of identifiers representing subgraphs for a given molecule.

3. Use gen = rdkit.Chem.rdFingerprintGenerator.GetRDKitFPGenerator(fpSize) to create a Daylight generator object of a size fpSize. Then call gen.GetFingerprint(mol), gen.GetCountFingerprint(mol), gen.GetSparseFingerprint(mol), or gen.GetSparseCountFingerprint(mol) to generate a Daylight fingerprint in different output formats for a given molecule.