RDKit: Fingerprints.h File Reference

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Fingerprints.h File Reference
`#include <vector>`
`#include <boost/cstdint.hpp>`
`#include <DataStructs/SparseIntVect.h>`

Go to the source code of this file.

## Namespaces
| RDKit
| Includes a bunch of functionality for handling Atom and Bond queries.

## Functions
ExplicitBitVect * | RDKit::RDKFingerprintMol (const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, unsigned int nBitsPerHash=2, bool useHs=true, double tgtDensity=0.0, unsigned int minSize=128, bool branchedPaths=true, bool useBondOrder=true, std::vector< boost::uint32_t > *atomInvariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, std::vector< std::vector< boost::uint32_t > > *atomBits=0, std::map< boost::uint32_t, std::vector< std::vector< int > > > *bitInfo=0)
| Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashing algorithm. More...
ExplicitBitVect * | RDKit::LayeredFingerprintMol (const ROMol &mol, unsigned int layerFlags=0xFFFFFFFF, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0, bool branchedPaths=true, const std::vector< boost::uint32_t > *fromAtoms=0)
| Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algorithm. More...
ExplicitBitVect * | RDKit::PatternFingerprintMol (const ROMol &mol, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0)
| Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns. More...
SparseIntVect< boost::uint64_t > * | RDKit::getUnfoldedRDKFingerprintMol (const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, std::vector< boost::uint32_t > *atomInvariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, std::vector< std::vector< boost::uint64_t > > *atomBits=0, std::map< boost::uint64_t, std::vector< std::vector< int > > > *bitInfo=0)

## Variables
const std::string | RDKit::RDKFingerprintMolVersion = "2.0.0"
const unsigned int | RDKit::maxFingerprintLayers = 10
const std::string | RDKit::LayeredFingerprintMolVersion = "0.7.0"
const unsigned int | RDKit::substructLayers = 0x07