From: Egon W. <e.w...@sc...> - 2006-01-19 19:12:16
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On Thursday 19 January 2006 20:08, Rajarshi Guha wrote: > On Thu, 2006-01-19 at 19:55 +0100, Egon Willighagen wrote: > > I'm glad to see that the test set has been added to CVS, and that new > > results get uploaded. > > > > I saw that Rajarshi removed a few molecules, that could not be converted > > into 3D models with Corina. So, I guess these (how many are there?) > > 4 got dropped (serials 9, 253, 879, 963 from the original set that Uli > sent me) > > > should be > > replaced by new molecules. Uli, can you create a list of say, 100 back > > ups? > > > > BTW, I promised to report the list of ZINC ids to the ZINC-developers, so > > that they know which molecules we used. > > projects/050501-0001/zinc_ids.txt in CVS contains the ID's of the 996 > molecules that remain > > BTW, looks like I can't (reliably) use ADAPT to generate comparison data > for some descriptors because it won't handle charged species. I recall > that DRAGON calculated a number of ADAPT descriptors but I don't have > access to it. I've placed the CDK generated data for 3 descriptors in > the CVS Are there many charged species? Or we should make a third alternative, one with hydrogens, but without charges. BTW, two weeks ago a learned that Dragon has trouble with molecules with more than 300 atoms :) How does this work with our test data set? Egon -- e.w...@sc... PhD student on Molecular Representation in Chemometrics Radboud University Nijmegen Blog: http://chem-bla-ics.blogspot.com/ http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 |