http://wiki.docking.org/index.php?action=history&feed=atom&title=Querying_All_Arthor_Databases_With_Python 2026-05-25T01:03:48Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=Querying_All_Arthor_Databases_With_Python&diff=12467&oldid=prev 2020-04-17T02:03:56Z

<p></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 02:03, 17 April 2020</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td colspan="2" class="diff-side-deleted"></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;">[[Category:Arthor]]</ins></div></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>Excerpt from email:</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>Excerpt from email:</div></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> <!-- diff cache key wikidb:diff::1.12:old-12466:rev-12467 --> </table>

Btingle http://wiki.docking.org/index.php?title=Querying_All_Arthor_Databases_With_Python&diff=12466&oldid=prev 2020-04-17T02:00:01Z

<p>Created page with &quot;Excerpt from email: Alternatively, I have a python script that will perform a SMARTS query on all compatible arthor databases. This script is located on the lab NFS at: /mnt/...&quot;</p> <p><b>New page</b></p><div>Excerpt from email:<br /> <br /> Alternatively, I have a python script that will perform a SMARTS query on all compatible arthor databases. This script is located on the lab NFS at: /mnt/nfs/exa/work/btingle/query_all_smarts.py. Here&#039;s how you would use that:<br /> <br /> =instructions=<br /> * cd to my home directory on exa and activate the python environment there<br /> cd /mnt/nfs/exa/work/btingle<br /> source py3/bin/activate <br /> * if that doesn&#039;t work try <br /> source py3/bin/activate.csh<br /> * now copy the &quot;query_all_smarts.py&quot; script to wherever you want to store the results<br /> cp query_all_smarts.py /path/where/you/want/results<br /> cd /path/where/you/want/results<br /> * run the script, query_all_smarts.py<br /> python query_all_smarts.py &lt;Your SMARTS query&gt;<br /> python query_all_smarts.py &quot;[OX2]C(=O)c1[cH]nc([CH3])nc1[CH]2[CH2][CH2]2&quot;<br /> <br /> As I mentioned​previously, this query may take a while. You may want to open a detached screen prior to running the script<br /> prior to running query_all_smarts.py run this command<br /> screen -S query_all_smarts<br /> You can detach from this screen by entering CTRL-A + CTRL-D<br /> You can re-attach later with <br /> screen -r query_all_smarts<br /> If everything goes right, your results should show up in the directory after some time<br /> <br /> Let me know if you need anything else answered!<br /> -Ben</div>

Btingle