http://wiki.docking.org/index.php?action=history&feed=atom&title=ZINC22%3ADirectory_structure 2026-04-09T19:39:53Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=ZINC22:Directory_structure&diff=14580&oldid=prev 2022-08-07T19:51:36Z

<p>asdfqerw</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 19:51, 7 August 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</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>The files are organized as follows   /zinc-22&lt;layer&gt;/H??/H??[PM]???/[a-z]/H??[PM]???-&lt;charge&gt;.*.&lt;format&gt;.tgzwhere:</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>The files are organized as follows   /zinc-22&lt;layer&gt;/H??/H??[PM]???/[a-z]/H??[PM]???-&lt;charge&gt;.*.&lt;format&gt;.tgzwhere:</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;">      - </del>layer is a single letter, a-z, used only to create the database in parallel.</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;">* </ins>layer is a single letter, a-z, used only to create the database in parallel.</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;">      - </del>H?? is the heavy atom count, and currently ranges from H04 to H29</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;">* </ins>H?? is the heavy atom count, and currently ranges from H04 to H29</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;">      - </del>H??[PM]??? is the HAC/LogP bin.   For instance, H23P130 contains molecules with 23 heavy atoms and RDKit calculated logP between 1.300 and 1.399.</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;">* </ins>H??[PM]??? is the HAC/LogP bin.   For instance, H23P130 contains molecules with 23 heavy atoms and RDKit calculated logP between 1.300 and 1.399.</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;">      - </del>And H25M000 is molecules with 25 heavy atoms and logP between 0.00 and -0.999.   P =plus and M=minus logP</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;">* </ins>And H25M000 is molecules with 25 heavy atoms and logP between 0.00 and -0.999.   P =plus and M=minus logP</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;">      - </del>Within the tranche, a-z is a hash to limit the number of files per directory</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;">* </ins>Within the tranche, a-z is a hash to limit the number of files per directory</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;">      - </del>charge is the net molecular charge following the InChiKey convention, thus N=0, M=-1, O=+2 and so on beween -4 and +4.</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;">* </ins>charge is the net molecular charge following the InChiKey convention, thus N=0, M=-1, O=+2 and so on beween -4 and +4.</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;">      - </del>format is one of mol2, sdf, pdbqt, db2.</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;">* </ins>format is one of mol2, sdf, pdbqt, db2.</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> <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:ZINC22]]</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:ZINC22]]</div></td></tr> <!-- diff cache key wikidb:diff::1.12:old-14579:rev-14580 --> </table>

Frodo http://wiki.docking.org/index.php?title=ZINC22:Directory_structure&diff=14579&oldid=prev 2022-08-07T19:50:53Z

<p>asdf</p> <p><b>New page</b></p><div>ZINC is organized by heavy atom count (HAC), lipophilicity (calculated LogP), charge (from -4 to +4), and format (Mol2, SDF, PDBQT, and DB2).<br /> <br /> Files contain up to 5000 molecules in a compressed tarballs (.tgz).<br /> <br /> The data is organized into sub-directories to make the files more managable, as follows.<br /> <br /> The files are organized as follows   /zinc-22&lt;layer&gt;/H??/H??[PM]???/[a-z]/H??[PM]???-&lt;charge&gt;.*.&lt;format&gt;.tgzwhere:<br />       - layer is a single letter, a-z, used only to create the database in parallel.<br />       - H?? is the heavy atom count, and currently ranges from H04 to H29<br />       - H??[PM]??? is the HAC/LogP bin.   For instance, H23P130 contains molecules with 23 heavy atoms and RDKit calculated logP between 1.300 and 1.399.<br />       - And H25M000 is molecules with 25 heavy atoms and logP between 0.00 and -0.999.   P =plus and M=minus logP<br />       - Within the tranche, a-z is a hash to limit the number of files per directory<br />       - charge is the net molecular charge following the InChiKey convention, thus N=0, M=-1, O=+2 and so on beween -4 and +4.<br />       - format is one of mol2, sdf, pdbqt, db2.<br /> <br /> [[Category:ZINC22]]</div>

Frodo