Egon, Sounds like I should just hold off on this and see what comes of Miguel Rojas's work.
Can you summarize for me how the CDK, Bioeclipse, and Jmol fit together? Which parts of Jmol are utilized? Which parts are replaced with the CDK version? Bob Egon Willighagen wrote: >On Thursday 13 July 2006 07:22, Bob Hanson wrote: > > >>Does anyone have experience implementing a Gasteiger charge calculation? >> >>I will try to take a look at >> >>J.Gasteiger and M.Marsili: Tetrahedron Vol. 36. , pp. 3219-3288 (1980) >> >>and see if there is any chance we can do this. >> >> > >Miguel Rojas is working on this for the CDK. It is *not* trivial, i.e. the GM >sigma are not overly difficult and the algorithm is published (the citation >you give). This is not the case for the pi-charges (for delocalized electron >systems), which are rather non-trivial, and the algorithm is not published in >mainstream journals (there are actually two algorithms for the pi-charges). >*And* one should not be using just sigma charges. > >If you want to be able to calculate these charges, it's time to have a look at >Bioclipse, which has the full Jmol inside (10.2 at this moment) with >scripting language, and with access to the CDK library. > >Egon > > > ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
