{
  "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/2007/07/26/further-bioclipse-qsar-functionality.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/d98p9-06w80",
      "url": "https://chem-bla-ics.linkedchemistry.info/2007/07/26/further-bioclipse-qsar-functionality.html",
      "title": "Further Bioclipse QSAR functionality development",
      "content_html": "<p>I had some time to <a href=\"https://chem-bla-ics.linkedchemistry.info/2007/06/27/qsar-plugin-for-bioclipse-getting-in.html\">work some more on the QSAR functionality <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nin <a href=\"http://www.bioclipse.net/\">Bioclipse</a>. There is still much to do, but it is getting there. The calculation of a QSAR descriptor data matrix</p>\n\n<p><img src=\"/assets/images/qsarJob.png\" alt=\"\" /></p>\n\n<p>This screenshot shows that multi-resource selection is now working, and that the calculation is now a Job. The resulting matrix looks like:</p>\n\n<p><img src=\"/assets/images/qsarJob1.png\" alt=\"\" /></p>\n\n<p>Things that remain to be done:</p>\n\n<ul>\n  <li>work on a SDF resource</li>\n  <li>a graph view for the matrix</li>\n  <li><a href=\"http://www.r-project.org/\">R</a> functionality for the matrices</li>\n  <li><a href=\"http://joelib.sf.net/\">JOELib</a> support</li>\n</ul>",
      "summary": "I had some time to work some more on the QSAR functionality in Bioclipse. There is still much to do, but it is getting there. The calculation of a QSAR descriptor data matrix",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/qsarJob.png",
      "date_published": "2007-07-26T00:00:00+00:00",
      "date_modified": "2025-02-15T00:00:00+00:00",
      "tags": ["cdk","qsar","bioclipse","joelib"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}