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Hi Andrew<br>
<br>
A new version of "drugs now" appeared on the website today and is ready
for download. <br>
<br>
Here is the blog entry about it: <a
href="http://docking.org/?q=node/118">http://docking.org/?q=node/118</a><br>
<br>
John<br>
UCSF ZINC Team<br>
<br>
<br>
T. Andrew Binkowski wrote:
<blockquote cite="mid:3AC74FDF-E1FF-4B78-AB5F-325788AB1682@anl.gov"
type="cite">
<div>Hi,</div>
<div>I have a question on clarification of what 'single' and 'usual'
mean and how to deal with them. Here is my scenario:</div>
<div><br>
</div>
<div>In the 70% clustering "drugs now" subset, it lists the following
compound:</div>
<div><br>
</div>
<div>23_t70.smi -- C(C(F)(F)F)OC(F)F<span class="Apple-tab-span"
style="white-space: pre;"> </span>ZINC01995123</div>
<div><br>
</div>
<div>I downloaded the entire "drugs now - usual" subset and
ZINC01995123 was not present. It was not present in the "single"
subset either.</div>
<div><br>
</div>
<div>If I use the wget techniques in the FAQ:</div>
<div> <span class="Apple-tab-span" style="white-space: pre;"> </span>wget
<a moz-do-not-send="true"
href="http://zinc8.docking.org/fget2.pl?f=m&l=1&z=ZINC01995123">http://zinc8.docking.org/fget2.pl?f=m&l=1&z=ZINC01995123</a>
returns nothing.</div>
<div><span class="Apple-tab-span" style="white-space: pre;"> </span>wget
<a moz-do-not-send="true"
href="http://zinc8.docking.org/fget2.pl?f=m&l=0&z=ZINC01995123">http://zinc8.docking.org/fget2.pl?f=m&l=0&z=ZINC01995123</a>
returns the molecule.</div>
<div><br>
</div>
<div><br>
</div>
<div>So, my questions:</div>
<div>1) Is this the correct behavior or an error for this particular
compound?</div>
<div>2) Are the 'usual' compounds only present for a subset of the
single compounds (e.g. all compounds in zinc have a 'single' state, but
not necessarily a 'usual' state?</div>
<div>3) What is the best (most reliable) way to download a compound
from a subset list? Download from single first and then check for
'usuals'? Or check for usual, if none, then download from single?</div>
<div><br>
</div>
<div>Thanks,</div>
<div>Andrew</div>
<div><br>
</div>
<div>
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<div
style="margin: 0in 0in 0.0001pt; font-size: 12pt; font-family: 'Times New Roman';"><font
face="Times New Roman" size="2"><span style="font-size: 10pt;">T.
Andrew Binkowski, Ph.D.<o:p></o:p></span></font></div>
<div
style="margin: 0in 0in 0.0001pt; font-size: 12pt; font-family: 'Times New Roman';"><font
face="Times New Roman" size="2"><span style="font-size: 10pt;">Center
for Structural Genomics of Infectious Diseases &<o:p></o:p></span></font></div>
<div
style="margin: 0in 0in 0.0001pt; font-size: 12pt; font-family: 'Times New Roman';"><st1:placetype
w:st="on"><st1:place w:st="on"><st1:placename w:st="on"><font
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size="2"><span style="font-size: 10pt;"> <st1:placetype w:st="on">Center</st1:placetype> for
Structural Genomics<o:p></o:p></span></font></div>
<div
style="margin: 0in 0in 0.0001pt; font-size: 12pt; font-family: 'Times New Roman';"><font
face="Times New Roman" size="2"><span style="font-size: 10pt;">Biosciences
Division, <st1:place w:st="on">Argonne</st1:place> National Laboratory<o:p></o:p></span></font></div>
<div
style="margin: 0in 0in 0.0001pt; font-size: 12pt; font-family: 'Times New Roman';"><font
face="Times New Roman" size="2"><span style="font-size: 10pt;">9700 S.
Cass Av. <st1:place w:st="on">Argonne</st1:place>, IL 60439<o:p></o:p></span></font></div>
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face="Times New Roman" size="2"><span style="font-size: 10pt;">Telephone:
630-252-3927 Fax: 630-252-6991</span></font><o:p></o:p></div>
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<div><br>
</div>
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</blockquote>
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