We're getting into questions of broader interest now, so I'm adding the rdkit-discuss mailing list to this. Please keep posting these questions to the list (you will need to subscribe first).
On Sat, Jun 18, 2011 at 8:02 AM, Guillaume GODIN <[email protected]> wrote: > > few related questions: > > there are not classes for fingerprint or descriptors is it normal ? Fingerprints and descriptors are available. Examples calculated in jython: >>> m = RWMol.MolFromSmiles('c1ccncc1C(=O)O') >>> RDKFuncs.calcTPSA(m) 50.19 >>> RDKFuncs.calcMolLogP(m) 0.7797999999999998 >>> fp=RDKFuncs.getMorganFingerprintAsBitVect(m,2,1024) >>> fp2=RDKFuncs.getMorganFingerprintAsBitVect(RWMol.MolFromSmiles('c1ccccc1C(=O)O'),2,1024) >>> RDKFuncs.TanimotoSimilarity(fp,fp2) 0.5217391304347826 There is essentially no documentation for the java wrappers. Your best bet is to use Eclipse's functionality to find out what's available and then use the C++ documentation (http://www.rdkit.org/C++_Docs/dirs.html) to understand what the arguments mean. You can also look at the testing code for some help: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ > Is it the same case for a windows 32 jar files ? The java wrappers contain exactly the same classes and functions for windows, linux, and mac. -greg ------------------------------------------------------------------------------ EditLive Enterprise is the world's most technically advanced content authoring tool. Experience the power of Track Changes, Inline Image Editing and ensure content is compliant with Accessibility Checking. http://p.sf.net/sfu/ephox-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
