{
  "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/2009/02/27/solubility-data-in-bioclipse-3-finding.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/gh3np-xbm68",
      "url": "https://chem-bla-ics.linkedchemistry.info/2009/02/27/solubility-data-in-bioclipse-3-finding.html",
      "title": "Solubility Data in Bioclipse #3: Finding ChEBI IDs",
      "content_html": "<p>With the RDF functionality set up in <a href=\"http://www.bioclipse.net/\">Bioclipse</a> (see\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2009/02/22/solubility-data-in-bioclipse-2-handling.html\">Solubility Data in Bioclipse #2: handling RDF <i class=\"fa-solid fa-recycle fa-xs\"></i></a>),\nwe can start mining the Chemical RDF space. Check out this mashup:</p>\n\n<script src=\"https://gist.github.com/egonw/71677.js\"></script>\n\n<p>What happens in this script is the following:</p>\n\n<ol>\n  <li>Load the ONS Solubility data (line 4-5)</li>\n  <li>ask for all owl:sameAs relations to navigate (line 8-14)</li>\n  <li>load the RDF for the <a href=\"https://chem-bla-ics.linkedchemistry.info/2009/02/17/dbpedia-enters-rdfopenmoleculesnet.html\">rdf.openmolecule.net <i class=\"fa-solid fa-recycle fa-xs\"></i></a> resources (line 16-26)</li>\n  <li>query for all solvents which have an <a href=\"http://www.ebi.ac.uk/chebi/\">ChEBI</a> identifier (line 28-38)</li>\n</ol>\n\n<p>The output will look like the following (in the future this will be opened as spreadsheet in Bioclipse):</p>\n\n<div class=\"language-plaintext highlighter-rouge\"><div class=\"highlight\"><pre class=\"highlight\"><code>[[ethanol 40C, CHEBI:16236],\n[acetonitrile, CHEBI:38472],\n[chloroform, CHEBI:35255],\n[methanol 30C, CHEBI:17790],\n[THF, CHEBI:26911],\n[ethanol, CHEBI:16236],\n[ethanol 30C, CHEBI:16236],\n[methanol 40C, CHEBI:17790],\n[methanol, CHEBI:17790]]\n</code></pre></div></div>\n\n<p>Now, this example shows a simple yet powerful feature of how RDF is used nowadays: the ChEBI identifier was not part of the original\n<a href=\"https://spreadsheets.google.com/ccc?key=plwwufp30hfq0udnEmRD1aQ&amp;hl=en\">Solubility spreadsheet at Google Docs</a>. But, taking advantage\nof the unique and <em>resolvable</em> URIs for molecules, when can simply look them up.</p>\n\n<p>Nice, isn’t it?</p>",
      "summary": "With the RDF functionality set up in Bioclipse (see Solubility Data in Bioclipse #2: handling RDF ), we can start mining the Chemical RDF space. Check out this mashup:",
      
      "date_published": "2009-02-27T00:00:00+00:00",
      "date_modified": "2025-11-29T00:00:00+00:00",
      "tags": ["gist","sparql","rdf","chebi"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}