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RDKit
Open-source cheminformatics and machine learning.
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17 #include "../RDKitBase.h"
27 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
28 const std::vector<unsigned> *bondsToUse =
30 const std::vector<std::uint32_t> *atomCodes = 0,
31 const std::vector<std::uint32_t> *bondCodes = 0);
56 const ROMol &mol, boost::uint64_t flags
58 std::vector<std::uint32_t> *atomCodes
60 std::vector<std::uint32_t> *bondCodes);
76 HashSet() { memset(
this, 0,
sizeof(*
this)); }
82 const ROMol &mol, HashSet &res,
const std::vector<unsigned> *atomsToUse = 0,
83 const std::vector<unsigned> *bondsToUse = 0);
87 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
88 const std::vector<unsigned> *bondsToUse = 0);
HashCodeType NonChiralBondsHash
RDKIT_MOLHASH_EXPORT std::string encode(const void *bin, size_t size)
#define RDKIT_MOLHASH_EXPORT
HashCodeType NonChiralAtomsHash
RDKIT_MOLHASH_EXPORT HashCodeType generateMoleculeHashCode(const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0, const std::vector< std::uint32_t > *atomCodes=0, const std::vector< std::uint32_t > *bondCodes=0)
std::uint32_t HashCodeType
HashCodeType ChiralityHash
std::uint32_t FormulaCRC32
HashCodeType ChiralBondsHash
RDKIT_MOLHASH_EXPORT void fillAtomBondCodes(const ROMol &mol, boost::uint64_t flags, std::vector< std::uint32_t > *atomCodes, std::vector< std::uint32_t > *bondCodes)
RDKIT_MOLHASH_EXPORT void generateMoleculeHashSet(const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0)
HashCodeType ChiralAtomsHash
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, enum HashFunction func)