AtomPairs.h File Reference

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

#include <DataStructs/SparseIntVect.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDKit::Descriptors
namespace	RDKit::Descriptors::AtomPairs
Functions
unsigned int	RDKit::Descriptors::AtomPairs::getAtomCode (const Atom *atom, unsigned int branchSubtract=0)
unsigned int	RDKit::Descriptors::AtomPairs::getAtomPairCode (unsigned int codeI, unsigned int codeJ, unsigned int dist)
SparseIntVect< int > *	RDKit::Descriptors::AtomPairs::getAtomPairFingerprint (const ROMol &mol)
	returns the atom-pair fingerprint for a molecule
unsigned long long int	RDKit::Descriptors::AtomPairs::getTopologicalTorsionCode (const std::vector< unsigned int > &atomCodes)
SparseIntVect< long long int > *	RDKit::Descriptors::AtomPairs::getTopologicalTorsionFingerprint (const ROMol &mol, unsigned int targetSize=4)
	returns the topological-torsion fingerprint for a molecule
Variables
const std::string	RDKit::Descriptors::AtomPairs::atomPairsVersion = "1.0.0"
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

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Detailed Description

Use MolDescriptors.h in client code.

Definition in file AtomPairs.h.

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