RDKit
Open-source cheminformatics and machine learning.
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Canon.h File Reference
#include <boost/tuple/tuple.hpp>
#include <boost/dynamic_bitset.hpp>

Go to the source code of this file.

Classes

union  RDKit::Canon::MolStackUnion
 used to store components in the molecular stack More...
 
class  RDKit::Canon::MolStackElem
 these are the actual elements in the molecular stack More...
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::Canon
 

Typedefs

typedef std::vector< MolStackElem > RDKit::Canon::MolStack
 
typedef boost::tuple< int, int,
Bond * > 
RDKit::Canon::PossibleType
 used to represent possible branches from an atom More...
 

Enumerations

enum  RDKit::Canon::AtomColors { RDKit::Canon::WHITE_NODE =0, RDKit::Canon::GREY_NODE, RDKit::Canon::BLACK_NODE }
 used in traversals of the molecule More...
 
enum  RDKit::Canon::MolStackTypes {
  RDKit::Canon::MOL_STACK_ATOM =0, RDKit::Canon::MOL_STACK_BOND, RDKit::Canon::MOL_STACK_RING, RDKit::Canon::MOL_STACK_BRANCH_OPEN,
  RDKit::Canon::MOL_STACK_BRANCH_CLOSE
}
 used to indicate types of entries in the molecular stack: More...
 

Functions

void RDKit::Canon::canonicalizeFragment (ROMol &mol, int atomIdx, std::vector< AtomColors > &colors, const std::vector< unsigned int > &ranks, MolStack &molStack, const boost::dynamic_bitset<> *bondsInPlay=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=false)
 constructs the canonical traversal order for a molecular fragment More...
 

Variables

const int RDKit::Canon::MAX_NATOMS =5000
 used in the canonical traversal code More...
 
const int RDKit::Canon::MAX_CYCLES =1000
 used in the canonical traversal code More...
 
const int RDKit::Canon::MAX_BONDTYPE =32
 used in the canonical traversal code More...