cheminformatics

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Latest blogosphere posts tagged “cheminformatics”

 

• Groovy Cheminformatics with the CDK - 8th edition

  
  chem-bla-ics — Authority: 125
  It is still not what I want to release on Amazon.com as a final version, but fewer and fewer bits are, what I consider, missing. And with a whopping 228 pages I am happy I have a solid build system where I can just hack in new code and update the CDK version easily. In fact, this version adds 10 new scripts since ...
  1 week ago

• CDK 1.4.18: the changes, the authors, and the reviewers

  
  chem-bla-ics — Authority: 125
  The development of CDK 1.4 is really slowing down, and the CDK 1.5.2 release by John shows how far the development in the master branch has picked up. (BTW, you do know Planet CDK , right? The perfect way to keep up with CDK development!) This patch does not have a killer fix, but some things of interest. One ...
  1 week ago

• New Paper: "The ChEMBL database as linked open data"

  
  chem-bla-ics — Authority: 125
  Yesterday, the paper "The ChEMBL database as linked open data" (doi: 10.1186/1758-2946-5-23 ) by Andra Waagmeester ( @andrawaag ), Ola Spjuth ( @ola_spjuth ), Peter Ansell ( @p_ansell ), Antony Williams ( @chemconnector ), Valery Tkachenko, Janna Hastings, Bin Chen ( @binchenindiana ), David J Wild ( @davidjohnwild ), ...
  2 weeks ago

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