Re: [Cdk-user] How to add calculated descriptors value to exiting SD file?

[Rajarshi G. <rg...@in...>]

On Thu, 2007-03-22 at 20:30 +0530, Om wrote:
> Hi,
> 
> I have no idea how to go about this situation:
> 
> [1] Read large SDF file with many property data
> [2] Generate 3D co-ordinates of the molecules
> [3] Calculate the descriptors using Descriptor Engine
> [4] Write back the 3D co-ordinates, old property data along with the
> descriptors in new SDF. 

I assume that the 3D coords were being written out?

For adding descriptor information as tags, you have to put them in a
HashMap and supply that map to the MDLWriter.

See DescriptorSwingWorker.evalToSDF() in the CDKDescUI sources
(http://cheminfo.informatics.indiana.edu/~rguha/code/java/cdkdesc.html)


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Rajarshi Guha <rg...@in...>
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