On Thu, Jul 2, 2009 at 8:29 AM, suyog <[email protected]> wrote: > > > hi... all > I have one .sdf file with thousands of molecule in it... > I want to identify duplicate molecules(having similar structure) from .sdf > file using CDK... > > How do I do this???? >
You could convert to InChi and compare InChI's -- Rajarshi Guha
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