cheminformatics

Welcome to the 'cheminformatics' tag page at Technorati. This page features content from the farthest reaches of the Blogosphere that authors have "tagged" with 'cheminformatics'.

Latest blogosphere posts tagged “cheminformatics”

• CDK 1.2.4: the authors

  
  chem-bla-ics — Authority: 117
  The CDK 1.2.4 changelog I posted earlier was directly created from git output. Git has many features which makes such thing simple. Heres a list of authors of the 1.2.4 change set: 56 Egon Willighagen 9 Rajarshi Guha 5 Stefan Kuhn 2 mark_rynbeek 1 Uli Köhler 1 Rajarshi Guha 1 Peter Odéus 1 Paul Turner 1 ...
  3 days ago

• CDK 1.2.4: the changes

  
  chem-bla-ics — Authority: 117
  Here is the changelog of CDK 1.2.4 which I am about to upload to SourceForge : Fixed param name 743bad3 Updated the makefp3d target to work with the current build system bbb78ee Set up a branch for the 1.2.4 release 4801d79 Fixes bug 2898399. Updates to the SMARTS parser to handle proper matching for ...
  3 days ago

• Presentation at the German Conference for Cheminformatics

  
  ChemSpider Blog — Authority: 415
  I have been at the German Conference for Cheminformatics for the past three days. The conference is in Goslar. I twittered the conference using #goslarcheminf and it appears that there was little interest in twittering here…seems like it’s an “American” thing to do. I gave a presentation entitled ...
  1 week ago

• Sixth Cheminfo Retrieval class: What is the m.p. of strychnine?

  
  Useful Chemistry — Authority: 113
  It would seem to be a simple task to find the melting point of a well known alkaloid like strychnine. Our quest to answer that question - and other simple properties - in class using both freely available and commercial databases reveals how treacherous it can be. In the end we dont find an unambiguous answer but we ...
  2 weeks ago

• Glatiramer Acetate Cheminformatics Problem and Fifth ChemInfo Retrieval Class

  
  Useful Chemistry — Authority: 113
  It started out innocently enough. One of my students picked the multiple sclerosis drug glatiramer acetate for his project in my Chemical Information Retrieval class. This ultimately resulted in the removal of this substance from ChemSpider . The problem is that this drug is a polymer but it is represented in ...
  2 weeks ago

• New Bioclipse Features: Kabsch Alignment, RMSD Distance and Tanimoto Simarlity Matrices

  
  chem-bla-ics — Authority: 117
  We recently submitted a second paper on Bioclipse , and have worked hard in the past two weeks on addressing the reviewers questions (and we love these feature requests! See also these two blogs ). One reviewer seemed very interested in seeing docking available in Bioclipse. While we do not have a full docking ...
  2 weeks ago

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