Hi,
The CDK has always been intended as a toolbox (Lego like) rather than an
application. There are a couple of reasons for this but primarily there
isn't always a single or best way to accomplish a particular task. If you
would like such functionality I believe workflow tools (Knime-CDK) offer a
good compromise.
You mention "compare two molecule"(s), do you really mean compare (this is
pretty hard) or do you just mean tell if two molecules are equal given some
constraints. There are a few ways you could to do this, which is best
depends on the dataset of the data and what you consider equal (e.g. are
two conformers equal?).
a) Generate canonical form (SMILES,InChI). Sort. Merge.
Regards,
John W May
john.wilkinson...@gmail.com
On 4 July 2015 at 22:05, Zheng Shi <zs...@ualberta.ca> wrote:
> Hi,
>
> I just wonder whether there are any functions in cdk that could be used to
> compare two molecule. Suppose I have two sdf files, I want to check whether
> one molecule in the first file is the same as the other molecule in the
> second file. Are there any functions in cdk that can achieve this? Or other
> chemical library can do? Thanks.
>
>
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