So much to do, so little time

Trying to squeeze sense out of chemical data

Archive for the ‘library’ tag

R-group support in the CDK

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Mark Rijnbeek recently implemented support for R-group queries and reading/writing of the MDL RGFile format. Egon just committed to master. Very cool functionality and now we (somebody?) can consider implementing support for Markush structure enumeration, filtering etc.

Written by Rajarshi Guha

March 30th, 2010 at 12:22 pm

Posted in cheminformatics,research

Tagged with , , ,