11 #ifndef _RD_REDUCEDGRAPHS_H_ 12 #define _RD_REDUCEDGRAPHS_H_ 15 #include <boost/cstdint.hpp> 16 #include <boost/dynamic_bitset.hpp> 22 namespace ReducedGraphs {
35 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0);
55 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0,
56 double fuzzIncrement = 0.3,
unsigned int minPath = 1,
57 unsigned int maxPath = 15);
77 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0,
78 double fuzzIncrement = 0.3,
unsigned int minPath = 1,
79 unsigned int maxPath = 15);
#define RDKIT_REDUCEDGRAPHS_EXPORT
RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector * 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.
RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector * 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.
RDKIT_REDUCEDGRAPHS_EXPORT ROMol * generateMolExtendedReducedGraph(const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0)
Generates a reduced graph representation of a molecule.
A class to represent vectors of numbers.