Data for LogP toluene/water SAMPL9 challenge

<p>Data for reproducing nonequilibrium fast growth (NE-FG) blind predictions<br> of the toluene/water partition coefficients with the s/w ORAC6.1&nbsp;<br> (www1.chim.unifi.it/orac)&nbsp;</p> <p>This archive contains the following directories:</p> <p>lib-631Gd &nbsp; &nbsp;-&gt; &nbsp;GAFF2 ORAC top-par with 6-31Gd charges&nbsp;<br> lib-am1bcc &nbsp; -&gt; &nbsp;GAFF2 ORAC top-par with am1bcc charges&nbsp;<br> pdb&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -&gt; &nbsp;PDB structures of the compounds and solvents &nbsp;<br> work-am1-bcc -&gt; &nbsp;work data with AM1-BCC charge set<br> work-6-31Gd&nbsp; &nbsp;-&gt; &nbsp;work data with HF/6-31Gd charge set<br> bin&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-&gt; &nbsp;ancillary scripts (see README inside)&nbsp;</p> <p>LogP-analysis -&gt; &nbsp;analysis of all SAMPL9 LogP submissions<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; (see README in the directory for details)<br> &nbsp;</p>