Standardise Problem

Hello,

Please find attached the
file a.sdf containing a structure should be identical with the
structure in b.sdf.

As you can see is the
mesomeric structure in a.sdf wrong. We got this structure from external source
from which we have several thousand structures. b.sdf is the structure in our
stock library.

We found no possibility
with the standardizer to correct structure in a.sdf that it is identical with
the structure in b.sdf.

Can you help us to fix the problem.

 

Thanks

 

Hello,

 

You can use the action "Transform" for specific/custom modifications in Standardizer.

Please, find attached an example transformation configuration that converts the reported incorrect structure to the preferred one.

 

Best regards,

 

Viktoria