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CDK development in NL

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My talk at the NBIC2012 meeting.

My talk at the NBIC2012 meeting.

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  • 1. The Chemistry Development Kit in the Netherlands Egon Willighagen & Miguel Rojas-Chertó BiGCaT - Maastricht University Div. Anal. Biosciences – Leiden University NBIC 2012, LunterenDepartment of Bioinformatics - BiGCaT 1
  • 2. Open Source Cheminformatics • Metabolomics • Drug discovery • Toxicology Wetzel et al., Nature Chemical Biology, 2009Department of Bioinformatics - BiGCaT 2
  • 3. OBoyle et al., JChemInf, 2011 Truszkowski et al., JChemInf, 2011Department of Bioinformatics - BiGCaT 3
  • 4. History Date: Tue, 04 May 1999 12:35:10 +0200 From: Christoph Steinbeck To: Egon Willighagen > Egon Willighagen wrote: > > Dear Christoph Steinbeck,• Based on Steinbecks > > Yesterday I visited your site on JChemPaint. I like to contribute some > of my expertise on Java and CML (1). CompChem, 1997 > > CML is a markup language that is able to contain chemical information. > It can contain for example physical properties, for which I use CML in• CML support added in 1999 > my Dictionary on Organic Chemistry (2). > But is also might contain spectra, bibliographic references etc. And > of course 2D and 3D structural information.• Combining JChemPaint and > > Therefore I propose to write both CML-input and -output procedures for Jmol in 2000 > the JChemPaint project. > > I hope to hear from you soon. – meeting @ Notre Dame > > Yours sincerely, > University > > Egon Willighagen > 1. http://www.xml-cml.org/ – funding by Specs & > 2. http://www.sci.kun.nl/sigma/Chemisch/Woordenboek/ BioSpecs (D. Wife) ! Dear Egon, thanks very much for your mail and your offer to write CML-input and• Now led by Steinbeck (EBI), output routines for JChemPaint. That really sounds great to me and I will give you access to our CVS tree as soon as we have discussed the details. Guha (NIH), me (BiGCaT) Cheers, Chris --C. S. Dr. Christoph Steinbeck (http://www.ice.mpg.de/~stein)Department of Bioinformatics - BiGCaT 4
  • 5. Department of Bioinformatics - BiGCaT 5
  • 6. Department of Bioinformatics - BiGCaT 6
  • 7. Take home tweetWorld-classOpen SourceCheminformaticshere in NLhttp://cdk.sf.net/Department of Bioinformatics - BiGCaT 7

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