Wuxi make-on-demand: Difference between revisions
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Thus for example | Thus for example | ||
~xyz/wuxi/searchwuxi.csh myfile.ism 0.5 | ~xyz/wuxi/searchwuxi.csh myfile.ism 0.5 | ||
it should take about a minute to search 1 molecule against the 52 M WuXi make-on-demand library. | |||
Searching 100 molecules in myfile.ism takes only a little bit longer. | |||
This is fine to run on gimel or gimel2. | |||
If you want to run dozens of these jobs let me know first, but searching a few in parallel should be fine. | |||
[[Category:Internal]] | [[Category:Internal]] | ||
Revision as of 18:30, 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
it should take about a minute to search 1 molecule against the 52 M WuXi make-on-demand library. Searching 100 molecules in myfile.ism takes only a little bit longer.
This is fine to run on gimel or gimel2.
If you want to run dozens of these jobs let me know first, but searching a few in parallel should be fine.