Joerg wrote: > Hi Egon, > > your previews for the Jmol 10 release are really promising, seems that > there is a hard-working Jmol developer team :-) > > O.k., let's go into detail. I'm definitely interested in a Jmol<->JOELib > connection.
That is very good to hear. Unfortunately, I know absolutely nothing about JOELib ... the only thing I know anything about is Jmol. If you could give me a very simple paragraph that describes JOELib for a non-chemist that would be very helpful. > Which functionalities should be available and which > interface do we both need ? Please go into source code details, because > i'm not too familiar with your code ! > > It would be interesting if people can draw a structure and people can > get/visualize the following things: You said 'draw a structure'. Jmol is a visualization program, not an editor. Therefore, 'drawing' is not something that Jmol can do. Nor are there any plans to add this functionality any time within the forseeable future. The JChemPaint project is for 2D drawing ... > - JMol molecule <--> Getting force-filed minimized structure from the > JOELib-Ghemical interface (only Linux using IBM's virtual machine). I don't understand this. Nor do I understand your reference to the IBM virtual machine. > Checking operation system and installation is not too difficult. > - JMol molecule <--> Getting descriptors, e.g. MR, PSA, LogP, MW, ... > for complex transformation rules i recommend to use the JOELib command > line, e.g. for RDF and the rest. > - JMol molecule and SMARTS expression <--> JOELib return atom indixes of > unique or not unique SMARTS matching > - JMol molecule SET <--> JOELib data mining connection to Weka ? can be > possible only if multiple molecules can transferred to JOELib Sorry, I don't understand any of these things either :-( > General: > - Where should the GUI elements be defined ? > - Can you support me with a > 1. draw molecule No > 2. submit interface Don't understand > 3. get result set (format ?, e.g. using JOELib GenericData > framework) Don't understand > example ? Please use your preffered mechanism. > Then i will be able to implement the functionality for your Jmol-JOELib > interface definition ! It does not look like Jmol is in very good shape to support your needs. > I think it's not an easy task, but we should start anywhere ... step by > step ... this could be a really promising connection. > > Kind Developer Regards, Joerg Let me know what you think. And talk to Egon. 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
