http://wiki.docking.org/index.php?action=history&feed=atom&title=InChIs_in_ZINC15 2026-04-09T13:31:58Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=InChIs_in_ZINC15&diff=9245&oldid=prev 2015-12-08T20:23:12Z

<p>asdf</p> <p><b>New page</b></p><div>ZINC15 supports InChI and InChIKeys. <br /> <br /> InChI and InChI key are now displayed on every molecule detail page, for instance<br /> http://zinc15.docking.org/substances/53<br /> <br /> You can search by InChI and InChIKey using the Search home page:<br /> http://zinc15.docking.org/substances/home.<br /> <br /> For instance, you can paste an InChI into the Draw/Search Structure field: e.g.<br /> InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2<br /> and then click on &quot;Exact&quot;, &quot;Substructure&quot; or either similarity metric. <br /> <br /> You can see how to do this query in wget by looking at the resulting URL, e.g.<br /> http://zinc15.docking.org/substances/?highlight=InChI%3D1S%2FC8H11NO2%2Fc9-4-3-6-1-2-7%2810%298%2811%295-6%2Fh1-2%2C5%2C10-11H%2C3-4%2C9H2&amp;ecfp4_fp-dice=NCCc1ccc%28O%29c%28O%29c1<br /> <br /> InChIKey searching is currently broken in the GUI (as of Dec 8, 2015). We will fix it for the end-of-week release.<br /> <br /> The URLs are supported and work, e.g.<br /> http://zinc15.docking.org/substances?inchikey-startswith=MBQWGRWJFUWYAA<br /> http://zinc15.docking.org/substances/?inchikey=MBQWGRWJFUWYAA-UHFFFAOYSA-N<br /> http://zinc15.docking.org/substances/?inchikey-contains=UHFFFAOYSA<br /> <br /> [[Category:Tutorials]]</div>

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