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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::MolHash | |
Functions | |
RDKIT_MOLHASH_EXPORT std::string | RDKit::MolHash::MolHash (RWMol *mol, enum HashFunction func) |
RDKIT_MOLHASH_EXPORT void | RDKit::MolHash::Strip (RWMol *mol, unsigned int striptype) |
RDKIT_MOLHASH_EXPORT void | RDKit::MolHash::SplitMolecule (RWMol *mol, std::vector< RWMol * > &molv) |
Variables | |
AnonymousGraph = 1 | |
ElementGraph = 2 | |
CanonicalSmiles = 3 | |
MurckoScaffold = 4 | |
ExtendedMurcko = 5 | |
MolFormula = 6 | |
AtomBondCounts = 7 | |
DegreeVector = 8 | |
Mesomer = 9 | |
HetAtomTautomer = 10 | |
HetAtomProtomer = 11 | |
RedoxPair = 12 | |
Regioisomer = 13 | |
NetCharge = 14 | |
SmallWorldIndexBR = 15 | |
SmallWorldIndexBRL = 16 | |
AtomStereo = 1 | |
BondStereo = 2 | |
Isotope = 4 | |
AtomMap = 8 | |
AnonymousGraph = 1 |
Definition at line 26 of file nmmolhash.h.
AtomBondCounts = 7 |
Definition at line 32 of file nmmolhash.h.
AtomMap = 8 |
Definition at line 51 of file nmmolhash.h.
AtomStereo = 1 |
Definition at line 48 of file nmmolhash.h.
BondStereo = 2 |
Definition at line 49 of file nmmolhash.h.
CanonicalSmiles = 3 |
Definition at line 28 of file nmmolhash.h.
DegreeVector = 8 |
Definition at line 33 of file nmmolhash.h.
ElementGraph = 2 |
Definition at line 27 of file nmmolhash.h.
ExtendedMurcko = 5 |
Definition at line 30 of file nmmolhash.h.
HetAtomProtomer = 11 |
Definition at line 36 of file nmmolhash.h.
HetAtomTautomer = 10 |
Definition at line 35 of file nmmolhash.h.
Isotope = 4 |
Definition at line 50 of file nmmolhash.h.
Mesomer = 9 |
Definition at line 34 of file nmmolhash.h.
MolFormula = 6 |
Definition at line 31 of file nmmolhash.h.
MurckoScaffold = 4 |
Definition at line 29 of file nmmolhash.h.
NetCharge = 14 |
Definition at line 39 of file nmmolhash.h.
RedoxPair = 12 |
Definition at line 37 of file nmmolhash.h.
Regioisomer = 13 |
Definition at line 38 of file nmmolhash.h.
SmallWorldIndexBR = 15 |
Definition at line 40 of file nmmolhash.h.
SmallWorldIndexBRL = 16 |
Definition at line 41 of file nmmolhash.h.