Hi Stephan, On Sun, Jul 22, 2012 at 9:46 PM, lloyd riggs <[email protected]> wrote: > I'm trying to find GPL retorsynthesis software, such as LHASA or WODCA. As > it seems all of the freeware I knew from 2002 is gone, and only 1 commercial > version I could find cost several thousand dollars, I woundered if anyone had > an old LHASA GPL version or equivalent for Linux/Unix.
Retrosynthesis is an interesting and important application indeed. I have been author of various open source chemistry tools, one being the Chemistry Development Kit (CDK) [0]. "We"d love to have retrosynthesis, and the CDK has all the cheminformatics tools to do it (e.g. [1]). The CDK is packaged as libcdk-java. However, what is missing, is the *Open* reaction data. This is why they can make that software so expensive: they sit on a pile of hidden reaction data. As soon as we have a reasonably sized reaction database, or at least with 99% of the 80% most commonly used reactions, then we can easily make a tool like that. Sadly, there are few cheminformaticians who have time for this. As an academic, you do not get any funding for this. Because, obviously, the problem has already scientifically been addressed. But the number of people who like to hack on cheminformatics in their free time, you can count on one hand. If you like to take this forward, and get this done, this is what we need: 1. CMLReact as format to store reactions 2. a tool to create such reactions (JChemPaint/Bioclipse come to mind, and are pretty close) 3. an online database to act as repository of such CMLReact files >From there on, it's downhill. The Blue Obelisk community would be the place to do this [2]. Grtz, Egon 0.https://en.wikipedia.org/wiki/Chemistry_Development_Kit 1.http://www.jcheminf.com/content/3/1/54 2.http://www.jcheminf.com/content/3/1/37/ -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected] Archive: http://lists.debian.org/campqvy-dqeb6e_dsky1-acm82ctd8wrr5zw6bg0wbt27kov...@mail.gmail.com
