10 #ifndef _RD_REDUCEDGRAPHS_H_ 11 #define _RD_REDUCEDGRAPHS_H_ 14 #include <boost/cstdint.hpp> 15 #include <boost/dynamic_bitset.hpp> 21 namespace ReducedGraphs {
34 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0);
54 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0,
55 double fuzzIncrement = 0.3,
unsigned int minPath = 1,
56 unsigned int maxPath = 15);
76 const ROMol &mol, std::vector<boost::dynamic_bitset<> > *atomTypes = 0,
77 double fuzzIncrement = 0.3,
unsigned int minPath = 1,
78 unsigned int maxPath = 15);
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.
ROMol is a molecule class that is intended to have a fixed topology.
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.
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.