Package org.openscience.cdk.fingerprint
package org.openscience.cdk.fingerprint
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ClassDescriptionGenerates an atom pair 2D fingerprint as implemented in PaDEL given an
IAtomContainer, that extends theFingerprinter.Circular fingerprints: for generating fingerprints that are functionally equivalent to ECFP-2/4/6 and FCFP-2/4/6 fingerprints, which are partially described by Rogers et al.This fingerprinter generates 79 bit fingerprints using the E-State fragments.Generates an extended fingerprint for a givenIAtomContainer, that extends theFingerprinterwith additional (25) bits describing ring features and isotopic masses.Generates a fingerprint for a given AtomContainer.Tool with helper methods for IFingerprint.Specialized version of theFingerprinterwhich does not take bond orders into account.Generates a fingerprint for a givenIAtomContainer.Interface for bit fingerprint representations.Interface for count fingerprint representations.Interface for fingerprint calculators.SMARTS based substructure fingerprint based on Chemical substructures that enrich for biological activity [Klekota, Justin and Roth, Frederick P.. Bioinformatics. 2008. 24].An implementation of the LINGO fingerprint [Vidal, D. et. al.. J. Chem. Inf. Model.. 2005. 45].This fingerprinter generates 166 bit MACCS keys.Generates a Pubchem fingerprint for a molecule.Generates a fingerprint for a givenIAtomContainer.An implementation of aAtomSignature-based fingerprint.This code returns a sorted set of atoms for a container according to its symbol and hybridization states.This code returns a sorted set of atoms for a container according to its symbol and hybridization states.Default sets of atom containers aimed for use with the substructure.IFingerprinterthat gives a bit set which has a size equal to the number of substructures it was constructed from.