Interface | Description |
---|---|
ICanonicalMoleculeLabeller | |
ICanonicalReactionLabeller |
Class | Description |
---|---|
AbstractReactionLabeller | |
AtomContainerAtomPermutor | |
AtomContainerPrinter | |
InChiMoleculeLabeller |
Canonically labels (permutes) an atom container according to the SMILES
canonicalization algorithm.
|
Permutor |
General permutation generator, that uses orderly generation by ranking and unranking.
|
RBlastMoleculeLabeller | |
SignatureMoleculeLabeller |
Canonically labels (permutes) an atom container according to the signature
canonicalization algorithm.
|
SignatureReactionCanoniser | |
SmilesMoleculeLabeller |
Canonically labels (permutes) an atom container according to the SMILES
canonicalization algorithm.
|
SmilesReactionCanoniser |