How do I keep molecule IDs after generating 3D coordinates

Published by akukol on

Hi,

When I use Balloon to generate 3D coordinates from an SDF table I end up with a file called 'xyz_3d.mdl'. This file contains 3 conformers for each entry in my original table (model 0, 1, 2 & model 3, 4, 5 & model 6, 7, 8 etc. in the 'outline' tab) .

In that way I loose all the info, e.g. molecule IDs, I have in my original table.

How can I keep this info or copy the 3D model back into the original table ?

Also, how can I generate just one 3D model ? ('Generate Conformers' and specifying 1 conformer does not help, but it generates 5 conformers)

Many thanks
Andreas