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Hi Andrew<br>
<br>
You can find provisional cluster lists for ZINC subset 23 ("drugs-now")
online now. I say provisional, because the clustering is still
running. The 60% and 70% are likely to change very little, perhaps
1-2% more molecules. The 80% and 90% will change (grow) until they are
finished. It can take weeks!<br>
<br>
I thought you might like to have the provisional results now. <br>
<br>
John<br>
UCSF ZINC Team<br>
<br>
<br>
<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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<div
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