Rajarshi,
I wrote such code for toxTree - you could find it in
toxTree.query.FunctionalGroups
public static int associateIonic(IAtomContainer a) throws CDKException
If you find it generic enough, I would be glad to contribute it to CDK.
Regards,
Nina
Rajarshi Guha <[EMAIL PROTECTED]> wrote:
On Saturday 05 August 2006 02:47, Rajarshi Guha wrote:
> If there's no method that currently does this I can code it up since it
> seems to be a useful utility method
Don't think such code is available in the CDK. But is it non-trivial enough to
have as separate method on the CDK? Why not put it
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