{
  "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/2026/03/08/cdk-2.12.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/gw9at-srp84",
      "url": "https://chem-bla-ics.linkedchemistry.info/2026/03/08/cdk-2.12.html",
      "title": "CDK 2.12",
      "content_html": "<p><a href=\"https://github.com/cdk/cdk/releases/tag/cdk-2.12\">Version 2.12</a> of the <a href=\"https://cdk.github.io/\">Chemistry Development Kit</a> has been released.\nIt is the last release with contributions by <a href=\"https://www.nwo.nl/en/projects/osf232097\">our NWO Open Science grant</a>.\nThis release adds some nice new APIs:</p>\n\n<ul>\n  <li>harmonize hydrogens to various states: depiction, stereo, minimal, and unsafe (useful for depictions)</li>\n  <li>generate wedge bonds based on coordinates and stereochemistry</li>\n  <li>more Markush / RGroup support</li>\n  <li>atropisomers via CXSMILES</li>\n  <li>sugar extraction</li>\n</ul>\n\n<p>I also update the following libraries/tools to use CDK 2.12:</p>\n\n<ul>\n  <li><a href=\"https://github.com/enanomapper/nanojava/releases/tag/nanojava-2.0.6\">NanoJava 2.16</a></li>\n  <li><a href=\"https://github.com/egonw/bacting/releases/tag/bacting-1.0.10\">Bacting 1.0.10</a> (and the Python pyBacting will follow asap)</li>\n</ul>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">John Mayfield, Egon Willighagen, Rajarshi Guha, gilleain torrance, Uli, Kazuya Ujihara, Jonas Schaub, Syed Asad Rahman, Jonathan Alvarsson, Tom Weiss, Mark J. Williamson, Saulius Gražulis, Danny Katzel, Tomáš Pluskal, Xavier Linn, Yap Chun Wei, Daniel Szisz, fbaensch-beilstein, Nikolay Kochev, … Nicolas Alfonso De Pineda Gutierrez. (2026). <i>cdk/cdk: CDK 2.9</i> (Version cdk-2.12) [Computer software]. Zenodo. https://doi.org/10.5281/ZENODO.18850648 <a href=\"https://doi.org/10.5281/zenodo.18850648\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.5281/zenodo.18850648\">Scholia</a></div>\n  </div>",
      "summary": "Version 2.12 of the Chemistry Development Kit has been released. It is the last release with contributions by our NWO Open Science grant. This release adds some nice new APIs:",
      
      "date_published": "2026-03-08T00:00:00+00:00",
      "date_modified": "2026-03-08T00:00:00+00:00",
      "tags": ["cdk","openscience"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.5281/zenodo.18850648", "doi": "10.5281/zenodo.18850648"
             }
            
          
        ],
      
      
      
      "_funding": [{"award": { "title" : "The Chemistry Development Kit in 2024: improving cheminformatics research", "acronym" : "CDK2024", "uri" : "drc.filenumber:osf232097" }, "funder": { "name": "Dutch Research Council", "ror": "04jsz6e67" } }],
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}