AtomPairs.h File Reference

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

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

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Detailed Description

Definition in file AtomPairs.h.