RDKit
Open-source cheminformatics and machine learning.
ReducedGraphs.h File Reference
#include <vector>
#include <boost/cstdint.hpp>
#include <boost/dynamic_bitset.hpp>
#include <Numerics/Vector.h>

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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::DoubleVectorRDKit::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::DoubleVectorRDKit::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...