AtomPairs.h File Reference

#include <RDGeneral/export.h>
#include <DataStructs/SparseIntVect.h>
#include <DataStructs/BitVects.h>
#include <cstdint>
#include <GraphMol/Fingerprints/FingerprintUtil.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::AtomPairs

Functions
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::int32_t > *	RDKit::AtomPairs::getAtomPairFingerprint (const ROMol &mol, unsigned int minLength, unsigned int maxLength, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, bool includeChirality=false, bool use2D=true, int confId=-1)
	returns the atom-pair fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::int32_t > *	RDKit::AtomPairs::getAtomPairFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, bool includeChirality=false, bool use2D=true, int confId=-1)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::int32_t > *	RDKit::AtomPairs::getHashedAtomPairFingerprint (const ROMol &mol, unsigned int nBits=2048, unsigned int minLength=1, unsigned int maxLength=maxPathLen - 1, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, bool includeChirality=false, bool use2D=true, int confId=-1)
	returns the hashed atom-pair fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *	RDKit::AtomPairs::getHashedAtomPairFingerprintAsBitVect (const ROMol &mol, unsigned int nBits=2048, unsigned int minLength=1, unsigned int maxLength=maxPathLen - 1, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, unsigned int nBitsPerEntry=4, bool includeChirality=false, bool use2D=true, int confId=-1)
	returns the hashed atom-pair fingerprint for a molecule as a bit vector
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::int64_t > *	RDKit::AtomPairs::getTopologicalTorsionFingerprint (const ROMol &mol, unsigned int targetSize=4, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, bool includeChirality=false)
	returns the topological-torsion fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::int64_t > *	RDKit::AtomPairs::getHashedTopologicalTorsionFingerprint (const ROMol &mol, unsigned int nBits=2048, unsigned int targetSize=4, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, bool includeChirality=false)
	returns a hashed topological-torsion fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *	RDKit::AtomPairs::getHashedTopologicalTorsionFingerprintAsBitVect (const ROMol &mol, unsigned int nBits=2048, unsigned int targetSize=4, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const std::vector< std::uint32_t > *atomInvariants=nullptr, unsigned int nBitsPerEntry=4, bool includeChirality=false)

Variables
const std::string	RDKit::AtomPairs::atomPairsVersion = "1.1.0"

Detailed Description

A few quick notes about fingerprint size and the way chirality is handled in these functions.

By default the atom-pair and topologic-torsion fingerprints do not include any information about chirality; the atom invariants only include information about the atomic number, number of pi electrons, and degree. When chirality is included, two additional bits are added to the atom invariants to flag R/S/no chirality. These additional bits change the size of the atom invariants and either the size of the final fingerprint (atom pairs) or the maximum allowed path length (torsions). This means that even fingerprints for achiral molecules are different when includeChirality is true.

Definition in file AtomPairs.h.