RDKit: ReducedGraphs.h File Reference

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ReducedGraphs.h File Reference
`#include <vector>`
`#include <boost/cstdint.hpp>`
`#include <boost/dynamic_bitset.hpp>`
`#include <Numerics/Vector.h>`

Go to the source code of this file.

## Namespaces
| RDKit
| Std stuff.
| 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::DoubleVector * | RDKit::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::DoubleVector * | RDKit::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...