RDKit
Open-source cheminformatics and machine learning.
RDKit::MolHash Namespace Reference

Classes

struct  HashSet
 

Typedefs

typedef boost::uint32_t HashCodeType
 

Enumerations

enum  CodeFlags {
  CF_NO_LABELS = 0x0000, CF_ELEMENT = 0x0001, CF_CHARGE = 0x0002, CF_VALENCE = 0x0004,
  CF_ISOTOPE = 0x0008, CF_ATOM_CHIRALITY = 0x0010, CF_ATOM_AROMATIC = 0x0020, CF_ATOM_ALL = 0x00FF,
  CF_BOND_ORDER, CF_BOND_AROMATIZATION = 0x0200, CF_BOND_TYPE_EXACT, CF_BOND_CHIRALITY,
  CF_BOND_IN_RING = 0x0800, CF_BOND_ALL = 0xFF00, CF_ALL = 0xFFFF
}
 

Functions

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)
 
void generateMoleculeHashSet (const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0)
 
std::string generateMoleculeHashSet (const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0)
 
std::string encode (const void *bin, size_t size)
 

Typedef Documentation

typedef boost::uint32_t RDKit::MolHash::HashCodeType

Definition at line 21 of file MolHash.h.

Enumeration Type Documentation

Enumerator
CF_NO_LABELS 
CF_ELEMENT 
CF_CHARGE 
CF_VALENCE 
CF_ISOTOPE 
CF_ATOM_CHIRALITY 
CF_ATOM_AROMATIC 
CF_ATOM_ALL 
CF_BOND_ORDER 
CF_BOND_AROMATIZATION 
CF_BOND_TYPE_EXACT 
CF_BOND_CHIRALITY 
CF_BOND_IN_RING 
CF_BOND_ALL 
CF_ALL 

Definition at line 30 of file MolHash.h.

Function Documentation

std::string RDKit::MolHash::encode ( const void *  bin,
size_t  size 
)
void RDKit::MolHash::fillAtomBondCodes ( const ROMol mol,
boost::uint64_t  flags,
std::vector< boost::uint32_t > *  atomCodes,
std::vector< boost::uint32_t > *  bondCodes 
)
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::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 
)