Thanks, Vincent. Very interesting indeed. Cheers,
Chris -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. On 12 Jul 2011, at 12:23, Vincent Le Guilloux wrote: > > Dear all, > > Just to inform everyone about a new free software that makes use of the CDK: > http://sa2.sourceforge.net/ > > This software is basically able to manage small to very large chemical > libraries (we have millions of compounds in our in-house database), > and any sets of properties associated with each molecules, through a > MySQL database. Various chemoinformatics analysis can then be > performed on top of the database. > > It makes uses of the CDK-jcp nightly built picked up here (as I need > depiction too): > http://pele.farmbio.uu.se/nightly-jcp/ > > It uses various CDK functionalities, including descriptors / > fingerprints calculation, substructure search, 2D depiction, SMART > macthing... > > From a developer point of view, it is based on the NetBeans Platform, > and is therefore quite modular. > > The software will be licensed under the GPL v2 license. Currently, the > sources are not available yet, as I want to stabilize and document the > API before releasing it. > > FYI, and as asked by Egon, I've encountered various problems using the > CDK during the development of the software, some of which are listed > here: > - Atom types not recognized > - Various problems with SDF reader / writer, which have been fixed now > for most of them I think. > - SMART matching problems, mainly a performance issue (I've run very > basic tests comparing CDK, JOELib and Indigo for those who are > interested in the details). > - Invalid SMILES reading (fixed now I guess) > > An article is on its way too, but not submitted yet. > > Cheers :) > > -- > Vincent Le Guilloux > > Phd Student - ICOA - UMR CNRS 6005 > Div. of chemoinformatic and molecular modeling. > University of Orléans > Phone: ++33 2 38 49 45 77 > Fax : ++33 2 38 41 72 81 > > > > > ------------------------------------------------------------------------------ > All of the data generated in your IT infrastructure is seriously valuable. > Why? It contains a definitive record of application performance, security > threats, fraudulent activity, and more. Splunk takes this data and makes > sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-d2d-c2 > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ AppSumo Presents a FREE Video for the SourceForge Community by Eric Ries, the creator of the Lean Startup Methodology on "Lean Startup Secrets Revealed." This video shows you how to validate your ideas, optimize your ideas and identify your business strategy. http://p.sf.net/sfu/appsumosfdev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
