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RDKit
Open-source cheminformatics and machine learning.
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#include <map>
#include <vector>
#include <string>
#include <stdexcept>
#include <boost/cstdint.hpp>
#include "../RDKitBase.h"
Go to the source code of this file.
Classes | |
struct | RDKit::MolHash::HashSet |
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
RDKit::MolHash | |
Typedefs | |
typedef boost::uint32_t | RDKit::MolHash::HashCodeType |
Enumerations | |
enum | RDKit::MolHash::CodeFlags { RDKit::MolHash::CF_NO_LABELS = 0x0000, RDKit::MolHash::CF_ELEMENT = 0x0001, RDKit::MolHash::CF_CHARGE = 0x0002, RDKit::MolHash::CF_VALENCE = 0x0004, RDKit::MolHash::CF_ISOTOPE = 0x0008, RDKit::MolHash::CF_ATOM_CHIRALITY = 0x0010, RDKit::MolHash::CF_ATOM_AROMATIC = 0x0020, RDKit::MolHash::CF_ATOM_ALL = 0x00FF, RDKit::MolHash::CF_BOND_ORDER = 0x0100, RDKit::MolHash::CF_BOND_AROMATIZATION = 0x0200, RDKit::MolHash::CF_BOND_TYPE_EXACT = CF_BOND_ORDER | CF_BOND_AROMATIZATION, RDKit::MolHash::CF_BOND_CHIRALITY = 0x0400, RDKit::MolHash::CF_BOND_IN_RING = 0x0800, RDKit::MolHash::CF_BOND_ALL = 0xFF00, RDKit::MolHash::CF_ALL = 0xFFFF } |
Functions | |
HashCodeType | RDKit::MolHash::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 | RDKit::MolHash::fillAtomBondCodes (const ROMol &mol, boost::uint64_t flags, std::vector< boost::uint32_t > *atomCodes, std::vector< boost::uint32_t > *bondCodes) |
void | RDKit::MolHash::generateMoleculeHashSet (const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0) |
std::string | RDKit::MolHash::generateMoleculeHashSet (const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0) |
std::string | RDKit::MolHash::encode (const void *bin, size_t size) |