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 ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
