16 #include <boost/cstdint.hpp> 17 #include "../RDKitBase.h" 26 const std::vector<unsigned> *atomsToUse=0,
27 const std::vector<unsigned> *bondsToUse=0,
28 const std::vector<boost::uint32_t> *atomCodes =0,
29 const std::vector<boost::uint32_t> *bondCodes =0);
51 , std::vector<boost::uint32_t> *atomCodes
52 , std::vector<boost::uint32_t> *bondCodes);
68 HashSet() { memset(
this, 0,
sizeof(*
this));}
73 const std::vector<unsigned> *atomsToUse=0,
74 const std::vector<unsigned> *bondsToUse=0);
77 const std::vector<unsigned> *atomsToUse=0,
78 const std::vector<unsigned> *bondsToUse=0);
80 std::string
encode(
const void* bin,
size_t size);
HashCodeType NonChiralBondsHash
HashCodeType ChiralBondsHash
boost::uint32_t FormulaCRC32
ROMol is a molecule class that is intended to have a fixed topology.
HashCodeType ChiralityHash
HashCodeType NonChiralAtomsHash
void generateMoleculeHashSet(const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0)
HashCodeType ChiralAtomsHash
Includes a bunch of functionality for handling Atom and Bond queries.
boost::uint32_t HashCodeType
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)
void fillAtomBondCodes(const ROMol &mol, boost::uint64_t flags, std::vector< boost::uint32_t > *atomCodes, std::vector< boost::uint32_t > *bondCodes)
std::string encode(const void *bin, size_t size)