InChIs in ZINC15
Jump to navigation
Jump to search
ZINC15 supports InChI and InChIKeys.
InChI and InChI key are now displayed on every molecule detail page, for instance
http://zinc15.docking.org/substances/53
You can search by InChI and InChIKey using the Search home page:
http://zinc15.docking.org/substances/home.
For instance, you can paste an InChI into the Draw/Search Structure field: e.g.
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
and then click on "Exact", "Substructure" or either similarity metric.
You can see how to do this query in wget by looking at the resulting URL, e.g.
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&ecfp4_fp-dice=NCCc1ccc%28O%29c%28O%29c1
InChIKey searching is currently broken in the GUI (as of Dec 8, 2015). We will fix it for the end-of-week release.
The URLs are supported and work, e.g.
http://zinc15.docking.org/substances?inchikey-startswith=MBQWGRWJFUWYAA http://zinc15.docking.org/substances/?inchikey=MBQWGRWJFUWYAA-UHFFFAOYSA-N http://zinc15.docking.org/substances/?inchikey-contains=UHFFFAOYSA