From: Joerg W. <we...@in...> - 2004-04-19 17:18:48
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Hi, > toolkits. So, for example, if there is a routine that extracts descriptors > from a molecule it would be useful to be able to load the molecule and > print out a list of the descriptors - maybe from a commandline in the first > instance or from a simple test program. Pretty well done ! Try JOELib with: sh statistic.sh yourMoleculeFileWithDesc sh descSelection.sh --help also normalization, calculation with: calculateDescriptors.sh and nomralize.sh filters, e.g. hydrogen donors, with: sh convert.sh --help (see example given and/or tutorial) Kind regards, Joerg On Mon, 19 Apr 2004, Peter Murray-Rust wrote: > At 09:42 19/04/2004 +0200, E.L. Willighagen wrote: > >-----BEGIN PGP SIGNED MESSAGE----- > >Hash: SHA1 > > > > > >Good morning all, > > > >Last friday I requested a new project, QSAR - > >http://www.sf.net/projects/qsar, > >which got approved. This project's goal to is guide the development of the > >discussion and software development which has been discussed on the > >cdk...@li... and joe...@li... list last week. > > Well done! > > please add petermr to the list > > >I would like to stress that this new SF project does not intend to reinvent > >the wheel at all, but aimed at: > > > >- - writing down a requirement analysis > >- - developing a GUI that uses CDK, JChemPaint, Jmol, JOELib (alphabetical > > order) and other projects for QSAR model building > > Can I add "collecting and annotating resources - especially data and > ontologies" > > >(More details are available in the thread and on the website soon.) > > > >Furthermore, keep in mind that though I set up this project, it is not my > >intent to 'lead' the project such that my vote counts more than others. > > Thanks! It is very difficult to set up projects with people you have never > met! Henry and I did this for XML-DEV. The site (or list) owner is often > the servant of the community, spending large amounts of time in boring work > (editing and moving pages, mending mail lists, etc.) for which they get few > public thanks! > > >I've set up a mailing list (has still to be approved) to which can be > >subscribed at this page: > > > >http://lists.sourceforge.net/lists/listinfo/qsar-devel > > > >I've you like to join (which I hope), please send me your SF account name, so > >that I can add you to the project. I would also like to repeat Peter's > >suggestions to join the IRC chat channel (for newbies: XChat is a very good > >IRC client which runs on most platforms) at #cdk on the irc.freenode.net > >server. (Note, that when joining a channel the '#' is part of the name.) > > IRC is extremely good if you have a topic which is perhaps too undefined to > have a full mailing list discussion or casual queries. It also gives people > a good idea of how the project is actually managed and serviced. > > What I would find useful in the first few days/weeks is: > - a realistic definition of the scope. We have to be really ruthless here! > The suggestions already made are more than we have resources to manage. > - a catalog of components > - demonstrations of what already works. I'd like to be able to run *demos* > of CDK and/or JOELib without having to read the APIs. I find both of them > are large and navigation is not trivial. This is true of all libraries and > toolkits. So, for example, if there is a routine that extracts descriptors > from a molecule it would be useful to be able to load the molecule and > print out a list of the descriptors - maybe from a commandline in the first > instance or from a simple test program. > > Good luck > > P. > > > Peter Murray-Rust > Unilever Centre for Molecular Informatics > Chemistry Department, Cambridge University > Lensfield Road, CAMBRIDGE, CB2 1EW, UK > Tel: +44-1223-763069 > > > > ------------------------------------------------------- > This SF.Net email is sponsored by: IBM Linux Tutorials > Free Linux tutorial presented by Daniel Robbins, President and CEO of > GenToo technologies. Learn everything from fundamentals to system > administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click > _______________________________________________ > Joelib-devel mailing list > Joe...@li... > https://lists.sourceforge.net/lists/listinfo/joelib-devel > 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:we...@in... WWW: http://www-ra.informatik.uni-tuebingen.de -- Never mistake motion for action. (E. Hemingway) Never mistake action for meaningful action. (Hugo Kubinyi,2004) |