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.
This is the sort of application that the CDK really needs (also QSARonline sounds very promising). Keep up the good work. :-) Regards, Noel On Fri, 2005-12-02 at 10:57 -0500, Rajarshi Guha wrote: > On Fri, 2005-12-02 at 15:51 +0000, Noel O'Boyle wrote: > > Hello all, > > > > Is the DescriptorCalculator application in the CVS working (or am I just > > not using it correctly)? > > > > java -cp cdk-cvs-java15.jar > > org.openscience.cdk.applications.DescriptorCalculator -o txt -s CCC -t > > atomic > > > > gives no output, while -o cml gives the following: > > > > <?xml version="1.0"?> > > <list > > xmlns="http://www.xml-cml.org/schema/cml2/core"; > > xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"; > > xsi:schemaLocation="http://www.xml-cml.org/schema/cml2/core > > cmlAll4.4.xsd"> > > </list> > > Aah! I would expect that the DescriptorCalculator application will not > work. > > IIRC, this is because it depends on functions in DescriptorEngine that > return classes of descriptors. This function in turn depends on the > descriptor dictionary - which is currently in a state of flux (going > from plain XML to OWL). > > Egon has said he will be updating the dictionary/entry class. Once thats > done I'll update the DescriptorEngine class and then everything should > be back to normal. (I should check if its done - I haven't synced with > CVS for some time) > > For now, I think the easiest way to get the descriptor functionality is > to use the descriptor GUI (the big version that has everything bundled > in it). > > Of course if you want atomic descriptors, this wont help since the GUI > only does the molecular ones right now. > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> <http://jijo.cjb.net> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > Gravity brings me down. > > > ------------------------------------------------------- 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
