33#ifndef __RD_ATOMPAIRS_H__
34#define __RD_ATOMPAIRS_H__
82 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
83 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
88 const ROMol &mol,
const std::vector<std::uint32_t> *fromAtoms =
nullptr,
89 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
122 const ROMol &mol,
unsigned int nBits = 2048,
unsigned int minLength = 1,
124 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
125 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
159 const ROMol &mol,
unsigned int nBits = 2048,
unsigned int minLength = 1,
161 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
162 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
165 bool use2D =
true,
int confId = -1);
196 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
197 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
229 const ROMol &mol,
unsigned int nBits = 2048,
unsigned int targetSize = 4,
230 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
231 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
260 const ROMol &mol,
unsigned int nBits = 2048,
unsigned int targetSize = 4,
261 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
262 const std::vector<std::uint32_t> *ignoreAtoms =
nullptr,
Pulls in all the BitVect classes.
a class for bit vectors that are densely occupied
a class for efficiently storing sparse vectors of ints
#define RDKIT_FINGERPRINTS_EXPORT
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::int64_t > * 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< std::int32_t > * 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 SparseIntVect< boost::int64_t > * 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 * 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)
const std::string atomPairsVersion
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * 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< std::int32_t > * 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
const unsigned int maxPathLen
bool rdvalue_is(const RDValue_cast_t)