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

Go to the source code of this file.

Classes

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

Namespaces

namespace  RDKit
 

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


namespace  Canon

Typedefs

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

Enumerations

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

Functions

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

Variables

const int Canon::MAX_NATOMS = 5000
 used in the canonical traversal code
const int Canon::MAX_CYCLES = 99
 used in the canonical traversal code
const int Canon::MAX_BONDTYPE = 32
 used in the canonical traversal code
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