com.chemaxon.descriptors.fingerprints.maccs (overlap-examples-cli-dist 0.3.5 API)

Interface Summary
Interface	Description
Maccs	Interface to define a compatible descriptor framework for the MACCS fingerprint
MaccsComparator	Interface to define a compatible comparator for the MACCS fingerprint
MaccsGenerator	Interface to define the MACCS fingerprint generator
MaccsParameters.ConstructMaccsGenerator	Interface representing Maccs generator constructor.

Class Summary
Class	Description
ConstructMaccsGeneratorImpl	Class wrapping constructor for DI.
GenerateMaccsFp	ChemAxon MACCS-166 fingerprint calculation.
GsSearch	Gabor's Simple Search.
MaccsParameters	Class for MACSS fingerprint parameters.
MaccsParameters.Builder	Build parameters for MACCS fingerprint descriptor generation.
RingAtomBs	Provides a BitSet which is set for the ring atoms for quick search.
RingBondBs	Provides a BitSet which is set for the ring bonds for quick search
SmaInterpreter	Deal with some recursive SMARTS strings which are not correctly imported yet.
Utils	Small utilities.

Package com.chemaxon.descriptors.fingerprints.maccs Description

ChemAxon implementation of the MACCS 166 bit fingerprints. As of version 16.12.5.0 this functionality requres license MACCS (LicenseGlobals.MACCS) to be available.

Most important entry points for direct API usage:

Acquire a MaccsGenerator instance by calling MaccsParameters#getDescriptorGenerator().
Acquire a MaccsComparator with MaccsGenerator#forBinaryMetrics(com.chemaxon.descriptors.metrics.BinaryMetrics), MaccsGenerator#forTversky(com.chemaxon.descriptors.metrics.TverskyParameters) or MaccsGenerator#forTverskyCoefficients(double, double)
Generate Maccs descriptors with MaccsGenerator#generateDescriptor(chemaxon.struc.Molecule)
Compare Maccs descriptors with MaccsComparator#calculateDissimilarity(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor). MaccsComparator#calculateSimilarity(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor) or MaccsComparator#compare(com.chemaxon.descriptors.common.Descriptor, com.chemaxon.descriptors.common.Descriptor)