RDCode: AtomPairs.h File Reference

# AtomPairs.h File Reference

Use MolDescriptors.h in client code. More...

`#include <DataStructs/SparseIntVect.h>`
`#include <DataStructs/BitVects.h>`
`#include <boost/cstdint.hpp>`

Go to the source code of this file.

## Namespaces
namespace | RDKit
namespace | RDKit::Descriptors
namespace | RDKit::Descriptors::AtomPairs
## Functions
boost::uint32_t | RDKit::Descriptors::AtomPairs::getAtomCode (const Atom *atom, unsigned int branchSubtract=0)
boost::uint32_t | RDKit::Descriptors::AtomPairs::getAtomPairCode (boost::uint32_t codeI, boost::uint32_t codeJ, unsigned int dist)
SparseIntVect< boost::int32_t > * | RDKit::Descriptors::AtomPairs::getAtomPairFingerprint (const ROMol &mol, const std::vector< boost::uint32_t > *fromAtoms=0)
| returns the atom-pair fingerprint for a molecule
ExplicitBitVect * | RDKit::Descriptors::AtomPairs::getHashedAtomPairFingerprint (const ROMol &mol, unsigned int nBits=2048)
| returns the hashed atom-pair fingerprint for a molecule
boost::uint64_t | RDKit::Descriptors::AtomPairs::getTopologicalTorsionCode (const std::vector< boost::uint32_t > &atomCodes)
SparseIntVect< boost::int64_t > * | RDKit::Descriptors::AtomPairs::getTopologicalTorsionFingerprint (const ROMol &mol, unsigned int targetSize=4, const std::vector< boost::uint32_t > *fromAtoms=0)
| returns the topological-torsion fingerprint for a molecule
## Variables
const std::string | RDKit::Descriptors::AtomPairs::atomPairsVersion = "1.1.0"
const unsigned int | RDKit::Descriptors::AtomPairs::numTypeBits = 4
const unsigned int | RDKit::Descriptors::AtomPairs::atomNumberTypes [1<< numTypeBits] = {5,6,7,8,9,14,15,16,17,33,34,35,51,52,43}
const unsigned int | RDKit::Descriptors::AtomPairs::numPiBits = 2
const unsigned int | RDKit::Descriptors::AtomPairs::maxNumPi = (1<<numPiBits)-1
const unsigned int | RDKit::Descriptors::AtomPairs::numBranchBits = 3
const unsigned int | RDKit::Descriptors::AtomPairs::maxNumBranches = (1<<numBranchBits)-1
const unsigned int | RDKit::Descriptors::AtomPairs::codeSize = numTypeBits+numPiBits+numBranchBits
const unsigned int | RDKit::Descriptors::AtomPairs::numPathBits = 5
const unsigned int | RDKit::Descriptors::AtomPairs::maxPathLen = (1<<numPathBits)-1
const unsigned int | RDKit::Descriptors::AtomPairs::numAtomPairFingerprintBits = numPathBits+2*codeSize

## Detailed Description

Use MolDescriptors.h in client code.

Definition in file AtomPairs.h.