{
  "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/2006/03/31/inchis-in-latex-and-cdk-news.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/hysd0-wvc09",
      "url": "https://chem-bla-ics.linkedchemistry.info/2006/03/31/inchis-in-latex-and-cdk-news.html",
      "title": "InChI's in LaTex and CDK News",
      "content_html": "<p>An <a href=\"http://www.iupac.org/inchi/\">InChI</a> (or see the <a href=\"http://www.iupac.org/inchi/\">FAQ</a>) is a line notation\nfor a molecular structure that was recently developed by the <a href=\"http://www.nist.gov/\">NIST</a> and the\n<a href=\"http://www.iupac.org/\">IUPAC</a>. Principally they can be applied to protein too (see below), but because\nproteins would give lenghty InChI’s and are quite well defined in terms of connectivity anyway, those can\nbetter be described by their amino acid sequence.</p>\n\n<p>The March 2006 issue of <a href=\"http://almost.cubic.uni-koeln.de/cdk/cdk_top/cdk_news/\">CDK News</a>, the\n<a href=\"http://cdk.sf.net/\">Chemistry Development Kit</a> project newsletter, will be\n<a href=\"http://sourceforge.net/project/showfiles.php?group_id=20024&amp;package_id=124796\">released</a> later today,\nand had, for the second time, the requirment that authors provide InChI’s for molecular structures mentioned in the articles.\nDifferent from the previous issue is how InChI’s are marked up in LaTeX. I’ve setup a <code class=\"language-plaintext highlighter-rouge\">\\inchi{}</code>\nfor this that automatically creates a <a href=\"http://www.google.com/\">Google</a> search query as link behind the InChI:</p>\n\n<div class=\"language-latex highlighter-rouge\"><div class=\"highlight\"><pre class=\"highlight\"><code><span class=\"k\">\\newcommand</span><span class=\"p\">{</span>\n  <span class=\"k\">\\inchi</span><span class=\"p\">}</span>[1]<span class=\"p\">{</span><span class=\"k\">\\href</span><span class=\"p\">{</span>http://www.google.com/search?q=#1<span class=\"p\">}</span>\n                  <span class=\"p\">{</span><span class=\"k\">\\normalfont\\texttt</span><span class=\"p\">{</span>InChI=#1<span class=\"p\">}</span>\n            <span class=\"p\">}</span>\n<span class=\"p\">}</span>\n</code></pre></div></div>\n\n<p>Now, googling for InChI’s only works if one removes the <code class=\"language-plaintext highlighter-rouge\">InChI=</code> part of the InChI. As an example I will show how it works\nfor methane. The InChI for this compound is <code class=\"language-plaintext highlighter-rouge\">InChI=1/CH4/h1H4</code>, so in LaTex one enters <code class=\"language-plaintext highlighter-rouge\">\\inchi{1/CH4/h1H4}</code>.\nThis will create a link like: <a href=\"http://www.google.com/search?q=1/CH4/h1H4\">InChI=1/CH4/h1H4</a>.</p>\n\n<p>BTW, if you are interested in InChI’s for proteins, here is the InChI for <a href=\"http://www.pdb.org/pdb/explore.do?structureId=1CRN\">1CRN</a>,\ncreated with <a href=\"http://openbabel.sourceforge.net/\">OpenBabel</a>:</p>\n\n<div class=\"language-plaintext highlighter-rouge\"><div class=\"highlight\"><pre class=\"highlight\"><code>InChI=1/C202H439N55O64S6/c1-28-92(12)149-188(308)237-127-84-323-324-\n85-128(176(296)225-114(46-37-63-212-202(209)210)165(285)232-122(69-89(6)7)195(315)253-64-38-\n47-132(253)179(299)215-80-143(274)241-158(107(27)265)199(319)257-68-42-51-136(257)182(302)226-\n115(60-61-144(275)276)164(284)218-100(20)162(282)244-149)236-187(307)148(91(10)11)242-172(292)\n120(74-138(204)269)229-168(288)117(70-108-43-34-33-35-44-108)228-169(289)119(73-137(203)268)\n230-173(293)124(81-258)234-166(286)113(45-36-62-211-201(207)208)224-159(279)99(19)221-186(306)\n147(90(8)9)243-189(309)150(93(13)29-2)245-174(294)125(82-259)235-183(303)135-50-41-66-255(135)\n196(316)130-87-326-322-83-126(223-142(273)79-216-185(305)154(103(23)261)251-171(291)118(72-\n110-54-58-112(267)59-55-110)231-192(312)155(104(24)262)250-163(283)101(21)220-175(127)295)178\n(298)246-151(94(14)30-3)190(310)247-152(95(15)31-4)191(311)248-153(96(16)32-5)198(318)256-67-\n40-49-134(256)181(301)213-77-140(271)217-97(17)161(281)249-156(105(25)263)194(314)240-131\n(88-327-325-86-129(177(297)239-130)238-193(313)157(106(26)264)252-184(304)146(206)102(22)260)197\n(317)254-65-39-48-133(254)180(300)214-78-141(272)222-121(76-145(277)278)170(290)227-116(71-\n109-52-56-111(266)57-53-109)167(287)219-98(18)160(280)233-123(200(320)321)75-139(205)270/h89-\n202,211-252,258-321H,28-88,203-210H2,1-27H3/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,\n103+,104+,105+,106+,107+,109-,110-,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,\n123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137?,138-,139-,140-,141+,\n142-,143+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160?,161-,162?,\n163-,164-,165?,166+,167?,168+,169+,170+,171-,172+,173+,174+,175?,176-,177?,178+,179+,180-,\n181?,182-,183+,184?,185+,186+,187-,188-,189-,190+,191?,192-,193?,194-,195-,196-,197-,198-,199-/m0/s1\n</code></pre></div></div>",
      "summary": "An InChI (or see the FAQ) is a line notation for a molecular structure that was recently developed by the NIST and the IUPAC. Principally they can be applied to protein too (see below), but because proteins would give lenghty InChI’s and are quite well defined in terms of connectivity anyway, those can better be described by their amino acid sequence.",
      
      "date_published": "2006-03-31T00:00:00+00:00",
      "date_modified": "2024-03-10T00:00:00+00:00",
      "tags": ["inchi","cdk","cdknews","iupac","nist","google","protein","openbabel"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}