Standardizer is basically an extension to the Reaction module, right? Does Standardizer come with a comprehensive set of default rules? Thanks.
ChemAxon d76e6e95eb
15-04-2005 12:36:09
Although both Standardizer and Reactor is capable of modifying chemical structures, they can be considered independent tools. Actually, they share some code, but they are optimized for different operations, which is reflected in their features.
They are similar:
Both transform chemical structures.
Both can be used for changing functional groups.
Both understand MRV, RXN, RDF and SMIRKS reaction formats.
Both support various mapping modes and automapping.
Both can be used from the JChem Cartridge.
Both are fast and can be used in batch mode.
They share some code.
They are different:
Standardizer supports unimolecular transformations only, Reactor processes multi-compound reactions (combinatorial mode).
Reactor supports reverse reactions, Standardizer does not.
Standardizer processes a list of transformations on a molecule, Reactor processes one reaction only (ReactorPro supports multistep synthesis)
Standardizer transforms all mesomer/tautomer groups of a molecule in one step, Reactor usually processes one functional group in one step (all single site products can be generated)
Standardizer supports built in functions, Reactor doesn't.
Reactor supports reaction rules (selective reactions), Standardizer doesn't.
Standardizer always modifies the input molecule object, Reactor always generates new molecule objects.
Standardizer tries to maintain the original atom coordinates and cleans the modified functional groups only, Reactor does not maintain the original atom coordinates.
Standardizer is integrated with JChem Base (for insert and search procedures), Reactor isn't.
Standardizer is delivered with a sample configuration file containing a set of default standardization rules, Reactor is delivered a with a set of sample reactions.