17 #include <boost/cstdint.hpp> 18 #include "../RDKitBase.h" 25 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
26 const std::vector<unsigned> *bondsToUse =
28 const std::vector<boost::uint32_t> *atomCodes = 0,
29 const std::vector<boost::uint32_t> *bondCodes = 0);
53 const ROMol &mol, boost::uint64_t flags
55 std::vector<boost::uint32_t> *atomCodes
57 std::vector<boost::uint32_t> *bondCodes);
73 HashSet() { memset(
this, 0,
sizeof(*
this)); }
78 const std::vector<unsigned> *atomsToUse = 0,
79 const std::vector<unsigned> *bondsToUse = 0);
82 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
83 const std::vector<unsigned> *bondsToUse = 0);
RDKIT_MOLHASH_EXPORT void generateMoleculeHashSet(const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0)
HashCodeType NonChiralBondsHash
HashCodeType ChiralBondsHash
boost::uint32_t FormulaCRC32
HashCodeType ChiralityHash
HashCodeType NonChiralAtomsHash
RDKIT_MOLHASH_EXPORT std::string encode(const void *bin, size_t size)
RDKIT_MOLHASH_EXPORT HashCodeType generateMoleculeHashCode(const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0, const std::vector< boost::uint32_t > *atomCodes=0, const std::vector< boost::uint32_t > *bondCodes=0)
HashCodeType ChiralAtomsHash
boost::uint32_t HashCodeType
RDKIT_MOLHASH_EXPORT void fillAtomBondCodes(const ROMol &mol, boost::uint64_t flags, std::vector< boost::uint32_t > *atomCodes, std::vector< boost::uint32_t > *bondCodes)
#define RDKIT_MOLHASH_EXPORT