16 #include <boost/cstdint.hpp> 17 #include "../RDKitBase.h" 24 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
25 const std::vector<unsigned> *bondsToUse =
27 const std::vector<boost::uint32_t> *atomCodes = 0,
28 const std::vector<boost::uint32_t> *bondCodes = 0);
52 const ROMol &mol, boost::uint64_t flags
54 std::vector<boost::uint32_t> *atomCodes
56 std::vector<boost::uint32_t> *bondCodes);
72 HashSet() { memset(
this, 0,
sizeof(*
this)); }
77 const std::vector<unsigned> *atomsToUse = 0,
78 const std::vector<unsigned> *bondsToUse = 0);
81 const ROMol &mol,
const std::vector<unsigned> *atomsToUse = 0,
82 const std::vector<unsigned> *bondsToUse = 0);
84 std::string
encode(
const void *bin,
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
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)