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Hi Andrew<br>
<br>
Thanks for pointing this out. I've started the clustering. The 60%
will be done first, perhaps in a day or two. The 90% can take a
month. Yes, I realize this is insane. We have really good ideas to
make this faster. For now, this is what we can offer. Of course, you
are welcome to download the entire SMILES and cluster it yourself if
prefer.<br>
<br>
Thanks for your helpful feedback, and your patience.<br>
<br>
John<br>
UCSF ZINC Team<br>
<br>
T. Andrew Binkowski wrote:
<blockquote cite="mid:34B15969-69A8-4391-915B-C678F6BD6DDA@anl.gov"
type="cite">
<div>John,</div>
<div>I notices that the Clustering and Diversity lists for subset 23
are broken. Here is what I tried to download:</div>
<div><br>
</div>
<div><a moz-do-not-send="true"
href="http://zinc.docking.org/subset1/23/23_t70.smi">http://zinc.docking.org/subset1/23/23_t70.smi</a></div>
<div><br>
</div>
<div>Here is the response:</div>
<div><br>
</div>
<div><span class="Apple-style-span" style="font-family: Times;">Error
404 - file not found. <br>
You are in a twisty website of broken documents, all alike...</span></div>
<div><br>
</div>
<div>Thanks,</div>
<div>Andrew Binkowski</div>
<br>
<div>
<div>On Jul 1, 2009, at 8:52 PM, John J. Irwin wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#ffffff" text="#000000"> 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 moz-do-not-send="true"
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
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face="Times New Roman" size="2"><span style="font-size: 10pt;">T.
Andrew Binkowski, Ph.D.<o:p></o:p></span></font></div>
<div
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<div
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