>These two tasks are performed on the internal data structure, not on
>the CML. They are basic substructure searches, and the CDK has various
>alternatives to perform such a task.
Where can I find some sample code that shows how to do this?
On Wed, Mar 21, 2012 at 4:24 AM, Egon Willighagen <
[email protected]> wrote:
> On Tue, Mar 20, 2012 at 11:36 PM, Vance - <[email protected]> wrote:
> > Hello, I'd like to know if it's possible to find out any of the following
> > from a CML string, using the CDK ?
>
> What CML convention does your CML input comply to? The CDK support
> various CML conventions, and will read <molecule> elements into a data
> structure easily...
>
> > If the chemical structure has some number of bound carbons
> > If the chemical structure contains an isopropyl group
>
> These two tasks are performed on the internal data structure, not on
> the CML. They are basic substructure searches, and the CDK has various
> alternatives to perform such a task.
>
> Egon
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
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