On Fri, 2005-12-02 at 16:06 +0000, Noel O'Boyle wrote: > Thanks Rajarshi for the amazingly rapid response. > > I'm trying to help a colleague of mine calculate some descriptors given > some SMILES strings in the easiest possible way (i.e. without writing a > program). Any plans for being able to import a file containing SMILES > strings? Or a SMILES-->SD file convertor which, in itself, would be very > useful.
http://blue.chem.psu.edu/~rajarshi/code/java/#smi2sdf Right now it will only make an SD file with 2D coords - I don't know the status of the 3D coordinate generator. Also it only processes 1 SMILES string specified on the command line, though I'll later put in an option to accept a file of SMILES strings. So given this and a shell script, you should be able to convert all the SMILES and generate the topological descriptors. Thanks for the pointer - I've updated the TODO list for the descriptor GUI and I'll add this feature. > This is the sort of application that the CDK really needs (also > QSARonline sounds very promising). Embarassingly, I have to say that QSAROnline is stalled. The guy who was handling the web framework (Spring, Hibernate etc) moved on. And looking at the docs/examples scares me! So until someone who knows Spring, Hibernate etc can work on it, its not going to go very far :( ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- 667: The neighbor of the beast. ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://ads.osdn.com/?ad_id=7637&alloc_id=16865&op=click _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
