ReducedGraphs.h File Reference

#include <vector>
#include <boost/cstdint.hpp>
#include <boost/dynamic_bitset.hpp>
#include <Numerics/Vector.h>

Go to the source code of this file.

Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
	RDKit::ReducedGraphs

Functions
ROMol *	RDKit::ReducedGraphs::generateMolExtendedReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0)
	Generates a reduced graph representation of a molecule. More...
RDNumeric::DoubleVector *	RDKit::ReducedGraphs::generateErGFingerprintForReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
	Generates a ErG fingerprint vector for a molecule that's already a. More...
RDNumeric::DoubleVector *	RDKit::ReducedGraphs::getErGFingerprint (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
	Generates a ErG fingerprint vector for a molecule. More...