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