Mapping error

Hello,

When I tried to use the mapping function of Standardizer 5.2.3_1, I found an error:

for reaction  1,2-diphenylethan-1-one ---> 1,2-diphenylethan-1-ol

the mapping is incorrect as the carbon next to oxygene atom is not the same number in substrate and in product.

This problem also exist in MarvinSketh 5.2.3_1, when adding Map Atoms.

 

Hi,

We can reproduce the error.

Standardizer: please map the atoms manually, and Standardizer will perform the transformations correctly.

MarvinSketch: it's an AutoMapper bug, we will fix it.

Zsolt

Zsolt wrote:

Hi, We can reproduce the error. Standardizer: please map the atoms manually, and Standardizer will perform the transformations correctly. MarvinSketch: it's an AutoMapper bug, we will fix it. Zsolt

Thanks

 

This bug was fixed. AutoMapper in Marvin/JChem 6.0 maps the reaction correctly.