{
  "version": "https://jsonfeed.org/version/1.1",
  "title": "chem-bla-ics",
  "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.",
  "home_page_url": "https://chem-bla-ics.linkedchemistry.info/",
  "feed_url": "https://chem-bla-ics.linkedchemistry.info/2007/06/10/janocchio-jmol-and-cdk-based-1h.json",
  "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png",
  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
  ],
  "items": [

    {
      "id": "https://doi.org/10.59350/rxzh8-9yr48",
      "url": "https://chem-bla-ics.linkedchemistry.info/2007/06/10/janocchio-jmol-and-cdk-based-1h.html",
      "title": "Janocchio: Jmol and CDK based 1H coupling constant prediction",
      "content_html": "<p>While looking up a reference for <a href=\"http://firstglance.jmol.org/\">FirstGlance in Jmol</a>, I found <a href=\"https://sourceforge.net/projects/janocchio/\">Janocchio</a>,\na <a href=\"http://cdk.sf.net/\">CDK</a> and <a href=\"http://www.jmol.org/\">Jmol</a> based tool for prediction of coupling constants,\n<a href=\"https://doi.org/10.1002/mrc.2016\">recently published</a> in <a href=\"http://www3.interscience.wiley.com/cgi-bin/jhome/3767\">Magnetic Resonance in Chemistry</a>.\nIt’s written by Evans, Bodkin, Baker and Sharman (from <a href=\"http://lilly.com/\">Eli Lilly</a>) and licensed LGPL. It is one of those rare contributions of\npharmaceutical industry, and I can only deeply appreciate this contribution.</p>\n\n<p>A quote from the article:</p>\n\n<blockquote>\n  <p>It was therefore decided to create a Java application and applet,\n‘JAva NOe and Coupling Calculator with Handy Interactive Operation’\n(Janocchio), using the open source libraries of the molecular viewer Jmol\nand the Chemical Development Kit (CDK). It aims to provide a simple and\nintuitive way to calculate both the NOEs and couplings.</p>\n</blockquote>\n\n<p>Release 1.0.1 of last May uses an old Jmol, and the CDK release from 26 August 2005. A bit outdated, and I am wondering if it would\nbe a lot of work to integrate this into Bioclipse. <a href=\"http://wiki.bioclipse.net/index.php?title=SummerOfCode\">Maybe a summer job</a>?</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Evans, D. A., Bodkin, M. J., Baker, S. R., &#38; Sharman, G. J. (2007). Janocchio—a Java applet for viewing 3D structures and calculating NMR couplings and NOEs. <i>Magnetic Resonance in Chemistry</i>, <i>45</i>(7), 595–600. https://doi.org/10.1002/mrc.2016 <a href=\"https://doi.org/10.1002/mrc.2016\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1002/mrc.2016\">Scholia</a></div>\n  </div>",
      "summary": "While looking up a reference for FirstGlance in Jmol, I found Janocchio, a CDK and Jmol based tool for prediction of coupling constants, recently published in Magnetic Resonance in Chemistry. It’s written by Evans, Bodkin, Baker and Sharman (from Eli Lilly) and licensed LGPL. It is one of those rare contributions of pharmaceutical industry, and I can only deeply appreciate this contribution.",
      
      "date_published": "2007-06-10T00:00:00+00:00",
      "date_modified": "2025-02-22T00:00:00+00:00",
      "tags": ["jmol","cdk","nmr"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1002/mrc.2016", "doi": "10.1002/mrc.2016"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}