Class | Description |
---|---|
BondChangeCalculationTransformation | |
BulkTransformer |
Transforms a number of reactions (or molecules in reactions) in turn.
|
MappingTransformation | |
MoleculeCanonicalizationTransformation |
Transform a molecule to make it canonical.
|
ReactionAromatizationTransformation | |
ReactionAtomIDTransformation |
Just sets the atom ID to the mapping ID.
|
ReactionCanonicalizationTransformation |
Transform a reaction or molecule to make it canonical.
|
ReactionIdentityTransformation |
A trivial 'transformation' that does nothing to the reaction -
useful for testing.
|
ReactionImplicitHydrogenTransformation | |
ReactionTransformationSequence |
Transform a reaction by applying a sequence of transformations, for example
canonicalization then mapping.
|