User 870ab5b546
28-03-2011 01:18:50
When I subject chlorobenzene to the bromination and sulfonylation reactions defined in the two attached files, the bromination reaction gives the para product, but the nearly identical sulfonylation reaction gives the meta product. Given that the reactivity or selectivity parameters depend only on the aromatic substrate and not at all on the electrophile, I do not understand why the two reaction definitions give different regioisomers. The para product should be selected in both cases.
ChemAxon d76e6e95eb
28-03-2011 08:40:37
I could reproduce the issue, it seems an automapper bug. I suggest to map all atoms in your sulfonation scheme manually until the automapper is fixed.
User 870ab5b546
29-03-2011 00:52:47
When do you plan to fix the automapper? I have hundreds of reaction definitions, all of which used to work before you changed the mapping algorithm, some of which work no longer, and I am loath to have to go through every one of them to find the ones that no longer work.
ChemAxon d76e6e95eb
29-03-2011 06:08:14
It is an ongoing project, automapper has been rewritten completely, it is just not yet ready for release. I cannot tell you any deadlines at the moment as it depends on the progress with the remaining issues and the results of a rigorous validation phase. We understand that the quality of automapping is critically important for virtual reactions and reaction searching as well. We are woking on it, but need more patience, because it will take some more time to accomplish it.
You will like a feature that will allow you to customize/improve mapping by your own templates. ;)