Re: [Cdk-user] Generating molecule conformations in CDK?

[Ola S. <ola...@fa...>]

You could try the Balloon conformer generation tool (http://users.abo.fi/mivainio/balloon/). It is available from Bioclipse, and hence you can easily create a Bioclipse script that manipulates the result with CDK.

Cheers,

/Ola

On 31 maj 2010, at 14.26, Thomas G. Kristensen wrote:

> Hi all,
> 
> Is it possible to generate molecule conformations in the CDK
> framework? I have been unable to find functionality for identifying
> rotatable bonds and methods for rotating parts of molecules around
> bonds in the CDK API.
> 
> Thanks in advance,
> 
> Thomas
> 
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