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. 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:
- JMol molecule <--> Getting force-filed minimized structure from the JOELib-Ghemical interface (only Linux using IBM's 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
General:
- Where should the GUI elements be defined ?
- Can you support me with a
1. draw molecule
2. submit interface
3. get result set (format ?, e.g. using JOELib GenericData framework)
example ? Please use your preffered mechanism.
Then i will be able to implement the functionality for your Jmol-JOELib interface definition !
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
-- Dipl. Chem. Joerg K. Wegner Center of Bioinformatics Tuebingen (ZBIT) Department of Computer Architecture Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071 29 78970 Fax: (+49/0) 7071 29 5091 E-Mail: mailto:[EMAIL PROTECTED] WWW: http://www-ra.informatik.uni-tuebingen.de -- Never mistake motion for action. E. Hemingway
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