{
  "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/2008/07/23/molecular-qsar-descriptors-in-cdk.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/10.59350/4a21q-zaj66",
      "url": "https://chem-bla-ics.linkedchemistry.info/2008/07/23/molecular-qsar-descriptors-in-cdk.html",
      "title": "Molecular QSAR descriptors in the CDK",
      "content_html": "<p>Rajarshi has patched trunk last night with his work to address a few practical issues in the molecular descriptor\nmodule of the <a href=\"http://cdk.sf.net/\">CDK</a> (and I <a href=\"https://chem-bla-ics.linkedchemistry.info/2008/07/23/commercial-qsar-modeling-sorry-already.html\">peer reviewed this work yesterday <i class=\"fa-solid fa-recycle fa-xs\"></i></a>).\nOne major change is that the <a href=\"http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/api/org/openscience/cdk/qsar/IMolecularDescriptor.html\">IMolecularDescriptor</a>\n<code class=\"language-plaintext highlighter-rouge\">calculate()</code> method no longer throws an <code class=\"language-plaintext highlighter-rouge\">Exception</code>, but returns <code class=\"language-plaintext highlighter-rouge\">Double.NaN</code> instead. The Exception is stored in the <code class=\"language-plaintext highlighter-rouge\">DescriptorValue</code> for convenience.\nThis simplifies the QSAR descriptor calculation considerably, and, importantly, makes it more robust to the input. Though only by propagating errors into\ndescriptor matrix. <em>Just make sure your molecular structures have explicit hydrogens and 3D coordinates, and you’re fine.</em></p>\n\n<p>Anyway, Rajarshi also added a new page to <a href=\"http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/\">CDK Nightly</a>\nto <a href=\"http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/dnames.html\">list the available descriptors</a>:</p>\n\n<p><img src=\"/assets/images/descNames.png\" alt=\"\" /></p>",
      "summary": "Rajarshi has patched trunk last night with his work to address a few practical issues in the molecular descriptor module of the CDK (and I peer reviewed this work yesterday ). One major change is that the IMolecularDescriptor calculate() method no longer throws an Exception, but returns Double.NaN instead. The Exception is stored in the DescriptorValue for convenience. This simplifies the QSAR descriptor calculation considerably, and, importantly, makes it more robust to the input. Though only by propagating errors into descriptor matrix. Just make sure your molecular structures have explicit hydrogens and 3D coordinates, and you’re fine.",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/descNames.png",
      "date_published": "2008-07-23T00:00:00+00:00",
      "date_modified": "2025-10-11T00:00:00+00:00",
      "tags": ["cdk","qsar"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}