{
  "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/2009/04/15/bioclipse2-scripting-3-xlogp.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/gt05b-5mq25",
      "url": "https://chem-bla-ics.linkedchemistry.info/2009/04/15/bioclipse2-scripting-3-xlogp.html",
      "title": "Bioclipse2 Scripting #3: XLogP calculatation using a XMPP CDK cloud service",
      "content_html": "<p>In preparation of the <a href=\"https://apps.sourceforge.net/mediawiki/cdk/index.php?title=CDK_Workshop_2009\">CDK workshop</a> next week, here is a small\n<a href=\"http://www.bioclipse.net/\">Bioclipse2</a> script to calculate the XLogP value for a given <a href=\"http://www.opensmiles.org/\">SMILES</a>,\nusing the a CDK-based <a href=\"http://chem-bla-ics.blogspot.com/search?q=xmpp\">XMPP service</a>:</p>\n\n<script src=\"https://gist.github.com/egonw/95987.js\"></script>\n\n<p>Earlier in this series:</p>\n\n<ul>\n  <li><a href=\"https://chem-bla-ics.linkedchemistry.info/2008/10/25/bioclipse2-scripting-1-from-smiles-to.html\">Bioclipse2 Scripting #1: from SMILES to a UFF optimized structure in Jmol <i class=\"fa-solid fa-recycle fa-xs\"></i></a></li>\n  <li><a href=\"https://chem-bla-ics.linkedchemistry.info/2009/02/21/bioclipse2-scripting-2-searching.html\">Bioclipse2 Scripting #2: searching PubChem <i class=\"fa-solid fa-recycle fa-xs\"></i></a></li>\n</ul>",
      "summary": "In preparation of the CDK workshop next week, here is a small Bioclipse2 script to calculate the XLogP value for a given SMILES, using the a CDK-based XMPP service:",
      
      "date_published": "2009-04-15T00:10:00+00:00",
      "date_modified": "2026-03-20T00:00:00+00:00",
      "tags": ["xmpp","cdk","bioclipse"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}