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Namespaces | |
| namespace | RDKit |
| namespace | Canon |
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... | |
Typedefs | |
| typedef std::vector < MolStackElem > | Canon::MolStack |
| typedef std::pair < int, std::pair < 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 | |
| PossibleType | Canon::makePossible (int rank, int atomIdx, RDKit::Bond *bond) |
| returns a PossibleType | |
| int | Canon::_possibleComp (const PossibleType &arg1, const PossibleType &arg2) |
| compare two PossibleTypes | |
| void | Canon::canonicalizeFragment (RDKit::ROMol &mol, int atomIdx, std::vector< AtomColors > &colors, std::vector< int > &ranks, MolStack &molStack) |
| constructs the canonical traversal order for a molecular fragment | |
Variables | |
| const int | Canon::MAX_NATOMS = 1000 |
| used in the canonical traversal code | |
| const int | Canon::MAX_CYCLES = 50 |
| used in the canonical traversal code | |
1.5.3