Class | Description |
---|---|
Block | |
BlockList |
The list of blocks in an atom container.
|
BlockMapper | |
BlockMapping |
Converts the flat list of atom-atom mappings into blocks of mappings such
that two mappings [(r1, p1), (r2, p2)] are in the same block only if r1 and
r2 are in the same reactant atom container and p1 and p2 are in the same
product atom container AND there is a bond between r1 and r2 and a bond
between p1 and p2.
|
BlockPair |
An association between two subgraphs (or 'blocks') of the reaction.
|
BlockReactionCanoniser | |
DefinedMapping | |
MappingGraph |
A graph of the atom-atom mappings in a reaction - each vertex of the graph is
a mapping between a pair of atoms, and an edge connects mappings whose
endpoints (atoms) are connected (bonded).
|
SubgraphAtomSignature | |
SubgraphMoleculeSignature |
A specialized signature that covers only a (connected) part of a molecule.
|