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RDKit
Open-source cheminformatics and machine learning.
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#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... | |