http://wiki.docking.org/index.php?action=history&feed=atom&title=ZINC15_cron_jobs 2026-05-25T16:58:06Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=ZINC15_cron_jobs&diff=9157&oldid=prev 2015-10-02T00:28:22Z

<p>asdf</p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 00:28, 2 October 2015</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l27">Line 27:</td> <td colspan="2" class="diff-lineno">Line 27:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Curator]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Curator]]</div></td></tr> <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;">[[Category:ZINC15]]</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <!-- diff cache key wikidb:diff::1.12:old-8888:rev-9157 --> </table>

Frodo http://wiki.docking.org/index.php?title=ZINC15_cron_jobs&diff=8888&oldid=prev 2015-07-25T17:33:43Z

<p>asdf</p> <p><b>New page</b></p><div>The following curation tasks are automated and run continuously in the background in ZINC15. <br /> <br /> <br /> == Features ==<br /> We update the feature vectors set for each subset derived by catalog membership. <br /> Currently this takes too long, and Teague will re-write it to be more efficient. <br /> <br /> == 2D exports == <br /> There are 121 (A-K, A-K) top level 2D tranches, and these are exported using 4 scripts that are balanced for time based on the different expected sizes of the tranches. Each of the four scripts takes about 4 days to run, so we re-export the 2D tranches approximately once a month.<br /> This process can definitely be optimized, but this is not currently a priority. <br /> <br /> == 3D exports == <br /> There are 121 (A-K, A-K) top level 3D tranches, and these are exported using 4 scripts balanced for time. Each takes about a week, sometimes a little more. In practice, we end up re-exporting the 3D tranches about once every two months. This is only going to get worse when we build more protomers, and there are definitely ways to make this run a lot faster. <br /> <br /> == Catalog exports == <br /> We export 5 vendor classes (50,40,30,20,10) and expose three (stock, demand, boutique). We export three annotated classes (Annotated, Onestep and Kit). Each runs in a separate script, approximately 10 days each. <br /> <br /> == Unichem exports == <br /> We export for Unichem in 8 tranches of up to 30M molecules each. Each tranche takes one days, and we start on the 20th to finish by month end. We also export SMILES (which we discard before preparing the final Unichem image) for curation purposes.<br /> <br /> == Purchasability == <br /> We update 200 tranches of 1000 molecules, 18 hrs a day, every day.<br /> We update null purchasability at 9 am each morning. <br /> <br /> == Fingerprints ==<br /> This will be added to loading, but we still need to curate fingerprint location. This is currently done manually in a screen , but we intend to add it to a cron job. <br /> <br /> [[Category:Curator]]<br /> [[Category:ZINC15]]</div>

Frodo