3D output of tautomeric Calculation

Hi,

 

I am working on a dataset of molecules for which the 3D coordinates are known.

I need to calculate the major tautomer for each of this molecules keeping the 3D information for each molecule.

I am using the version 5.3.3 of Chemaxon tools.

My question is :how to generate the major tautomer on this 3D dataset and obtain the result in a 3D output sdf format.

 

best regards,

sinan

karaboga_sinan wrote:

My question is :how to generate the major tautomer on this 3D dataset and obtain the result in a 3D output sdf format.

Hi,

It is not supported, Tautomerization Plugin does not handle 3D coordinates. It generates 2D output from 3D molecules.

Tautomers in 3D seems to be a popular feature request, so we will think about it.

Zsolt