ReducedGraphs.h File Reference

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

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::ReducedGraphs

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