Joerg wrote: > It's a graph based representation of chemical compounds.
OK > A regular expression syntax for subgraph searching known as > SMARTS is included. That sounds very useful > Please read for more informations: > http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html Will do >> The JChemPaint project is for 2D drawing ... > O.k., then i hope the PlugIn will work there also !!! Keep talking with Egon > The implemented Ghemical interfaces uses the JNI interface C/C++. OK > 1. Get values for molecule, some are complexity measures, some other are > solubility relevant ones, or are related to desribe the absorption rate > of leads in humans. We will need to keep talking about this. > 2. Get index list after requesting a regular expression on molecular > graph By 'index list' I think that you mean the set of atoms that is selected by your regular expression. > 3. Data mining and all it's possibilities. Please try 'machine > learning java' under Google :-) Will do >>> 3. get result set (format ?, e.g. using JOELib GenericData >>>framework) >> Don't understand > Return type of the interface connection ! > There is a huge amount of possible return values ! Not in Jmol ... Jmol just puts things on the screen :-) > So there must be a default definition to transfer such results (CDK > plugin interface definition ?) Yes, within CDK Miguel ------------------------------------------------------- SF.Net is sponsored by: Speed Start Your Linux Apps Now. Build and deploy apps & Web services for Linux with a free DVD software kit from IBM. Click Now! http://ads.osdn.com/?ad_id=1356&alloc_id=3438&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
