Wuxi make-on-demand: Difference between revisions

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To search the WuXi make on demand library before it has been loaded into ZINC, please proceed as follows.
To search the WuXi make on demand library before it has been loaded into ZINC, please proceed as follows.


use the script in ~xyz/wuxi/searchwuxi.csh


1. set up environment
* first argument is your filename
* second argument is TC e.g. 0.6
* results will be in results.txt


2. set up your list of query molecules
Thus for example
 
~xyz/wuxi/searchwuxi.csh  myfile.ism  0.5
3. run molgrep.py
 
4. profit.


[[Category:Internal]]
[[Category:Internal]]

Revision as of 18:25, 4 June 2018

To search the WuXi make on demand library before it has been loaded into ZINC, please proceed as follows.

use the script in ~xyz/wuxi/searchwuxi.csh

  • first argument is your filename
  • second argument is TC e.g. 0.6
  • results will be in results.txt

Thus for example 

~xyz/wuxi/searchwuxi.csh  myfile.ism  0.5
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