[Cdk-user] Calculate Atomic coordiantes

[deepu m. <mar...@ya...>]

Hi

I am using MDL writer to convert some smiles to mol
format. All my mol file generated do not contain
coordinates, I believe that I need to add or calculate
3d coordinates before using MDLwriter to write mol
files.

Does CDK have any method which can calculate the 3d
coordinates. I have seen some class Atomtools They do
not add coordinates to all atoms in the atom
container. Here I need to calculate coordinates for
all the atoms in the atom container.

Any suggestions are highly appreciated.

Regards

Deepak



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