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Get ZINC under program control - Revision history
2024-03-28T12:01:40Z
Revision history for this page on the wiki
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http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=6989&oldid=prev
Frodo at 06:14, 13 March 2014
2014-03-13T06:14:44Z
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Frodo
http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=6988&oldid=prev
Frodo at 06:14, 13 March 2014
2014-03-13T06:14:21Z
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Frodo
http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=6069&oldid=prev
Frodo at 16:12, 14 February 2014
2014-02-14T16:12:55Z
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Frodo
http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=5798&oldid=prev
Frodo: Frodo moved page Curl zinc to Get ZINC under program control: Clearer name says what it is about.
2014-02-14T03:14:41Z
<p>Frodo moved page <a href="/index.php?title=Curl_zinc" class="mw-redirect" title="Curl zinc">Curl zinc</a> to <a href="/index.php?title=Get_ZINC_under_program_control" title="Get ZINC under program control">Get ZINC under program control</a>: Clearer name says what it is about.</p>
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Frodo
http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=5797&oldid=prev
Frodo at 03:14, 14 February 2014
2014-02-14T03:14:11Z
<p></p>
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<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">More things </del>to <del style="font-weight: bold; text-decoration: none;">not forget</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">How </ins>to <ins style="font-weight: bold; text-decoration: none;">get ZINC molecules under program control.</ins></div></td></tr>
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Frodo
http://wiki.docking.org/index.php?title=Get_ZINC_under_program_control&diff=5709&oldid=prev
Frodo: Created page with "More things to not forget <pre> teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchi -O- ZINC01586379 ZINC00000053 ZINC15202372 teague:..."
2014-01-29T20:45:20Z
<p>Created page with "More things to not forget <pre> teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchi -O- ZINC01586379 ZINC00000053 ZINC15202372 teague:..."</p>
<p><b>New page</b></p><div>More things to not forget<br />
<br />
<pre><br />
teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchi -O-<br />
ZINC01586379<br />
ZINC00000053<br />
ZINC15202372<br />
<br />
teague:~$ wget -q --post-file smiles-to-lookup.smi "http://zinc.uoft.bkslab.org:8080/inchikey -O-<br />
ZINC01586379<br />
ZINC00000053<br />
ZINC15202372<br />
<br />
teague:~$ curl -d 'Cc1ccc(cc1C)c2nnc(o2)NC(=O)c3cccc(c3)[N+](=O)[O-]' 'http://zinc.uoft.bkslab.org:8080/inchi'<br />
ZINC05371990<br />
<br />
To use the "old" (official) method would look something like this: (pushing a few improvements now)<br />
<br />
teague:~$curl http://zinc.docking.org/results/structure \<br />
> -F structure.similarity=identity \<br />
> -F structure.upload=@test.smi \<br />
> -F page.format=smiles<br />
COCc1ccccc1 ZINC01586379<br />
CC(=O)Oc1ccccc1C(=O)[O-] ZINC00000053<br />
CC(=O)NCCC[C@@]1(C(=O)NC(=O)N1)Cc2ccccc2 ZINC15202372<br />
CC(=O)NCCC[C@]1(C(=O)NC(=O)N1)Cc2ccccc2 ZINC15202375<br />
<br />
</pre></div>
Frodo