From: Egon Willighagen <egonw@us...>  20040626 15:45:36

On Saturday 26 June 2004 10:40, Joerg Wegner wrote: > > I've been pondering about writing a Gasteiger charges calculator, which > > I would like to use for a Jmol plugin. > > But JOELib already has a Gasteiger plugin... so why rewrite it? Without > > the expert systems under CDK you will get problems anyway. > > But with getting CDK a full blown library I was also thinking about a > > native > > 1. an implementation from scratch (i.e. article) > > 2. a GPL port of Joerg's implementation (maybe of OELibs C++ > > implementation) > > to CDK... > > 1. I've thought of it rewritting JOELib to JOELib2 (only for design > purpose), but i've decided to do not. I've too much to do with students > and project work, so i'm too busy to have time for such extensive > refactorings. And what's the benefit, i've all functionality i need. Of > course JOELib is hard to maintain and complex, but this works for me and > for all of my students which tries to develop new algorithms. > Eventually in the future there will time for such things. The design will > not easy, but i think there is definitely room for an easier structure, > which means not that it will get more simple, the opposite is the case. An > easier interface will cause an even more complex internal structure if we > are interested in speed also. > > 2. So, yes, you can use JOELib, but a simple 'GPL partial charge port' is > not possible without using also the expert systems. Mmmm... ok. > If you use the calculation algorithm you will need also JOELib's chemistry > kernel. With a linux and SVM in my mind, I'm totally confused what a 'kernel' really is... So two questions: 1. what's a kernel in general? 2. what's a chemistry kernel as in JOELib? > So you will need JOELib as complete library and here we face the > licensing problems I don't see that as a problem, more as a choice... if I want to use something that is GPL, then I choose the derivative to be GPL too... Ok, thanx very much for you thoughts... Egon  egonw@... GPG: 1024D/D6336BA6 