All Classes

Class Summary

Class	Description
AtomPairs2DFingerprinter	Generates an atom pair 2D fingerprint as implemented in PaDEL given an IAtomContainer, that extends the Fingerprinter.
CircularFingerprinter	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.
CircularFingerprinter.FP
DistanceMoment	Fast similarity measure for 3D structures.
EStateFingerprinter	This fingerprinter generates 79 bit fingerprints using the E-State fragments.
EStateFragments	A class representing the 79 E-state atom types in terms of SMARTS.
ExtendedFingerprinter	Generates an extended fingerprint for a given IAtomContainer, that extends the Fingerprinter with additional (25) bits describing ring features and isotopic masses.
KlekotaRothFingerprinter	SMARTS based substructure fingerprint based on Chemical substructures that enrich for biological activity [Klekota, Justin and Roth, Frederick P.. Bioinformatics. 2008. 24].
LingoSimilarity	A class to evaluate the similarity between two LINGO's as described in [Vidal, D. et. al.. J. Chem. Inf. Model.. 2005. 45].
MACCSFingerprinter	This fingerprinter generates 166 bit MACCS keys.
PubchemFingerprinter	Generates a Pubchem fingerprint for a molecule.
ShortestPathFingerprinter	Generates a fingerprint for a given IAtomContainer.
ShortestPathWalker
SimpleAtomCanonicalizer	This code returns a sorted set of atoms for a container according to its symbol and hybridization states.
SimpleAtomComparator	This code returns a sorted set of atoms for a container according to its symbol and hybridization states.
StandardSubstructureSets	Default sets of atom containers aimed for use with the substructure.
SubstructureFingerprinter	IFingerprinter that gives a bit set which has a size equal to the number of substructures it was constructed from.
Tanimoto	Calculates the Tanimoto coefficient for a given pair of two fingerprint bitsets or real valued feature vectors.