On Thu, 2007-03-22 at 20:30 +0530, Om wrote: > Hi, > > I have no idea how to go about this situation: > > [1] Read large SDF file with many property data > [2] Generate 3D co-ordinates of the molecules > [3] Calculate the descriptors using Descriptor Engine > [4] Write back the 3D co-ordinates, old property data along with the > descriptors in new SDF.
I assume that the 3D coords were being written out? For adding descriptor information as tags, you have to put them in a HashMap and supply that map to the MDLWriter. See DescriptorSwingWorker.evalToSDF() in the CDKDescUI sources (http://cheminfo.informatics.indiana.edu/~rguha/code/java/cdkdesc.html) ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- I put up my thumb... and it blotted out the planet Earth. -- Neil Armstrong ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys-and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
