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/searchwuxiparallel.csh | |||
* first argument is your filename | |||
* second argument is TC e.g. 0.6 | |||
* results will be in results-xa?.txt where a is a-f and represents the 52M split into 6 files of max 10M mols each. | |||
Thus for example | |||
~xyz/wuxi/searchwuxiparallel.csh myfile.ism 0.5 | |||
It runs 6 jobs in parallel, so please only run one of these at a time. If you prefer, there is a non-parallel version searchwuxi.csh. | |||
it should take 10 minutes to search 1 molecule against the 52 M WuXi make-on-demand library. | |||
Searching 100 molecules in myfile.ism takes only a slightly longer. | |||
This is fine to run on gimel or gimel2. | |||
[[Category:Internal]] | [[Category:Internal]] | ||
Latest revision as of 20:30, 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/searchwuxiparallel.csh
- first argument is your filename
- second argument is TC e.g. 0.6
- results will be in results-xa?.txt where a is a-f and represents the 52M split into 6 files of max 10M mols each.
Thus for example
~xyz/wuxi/searchwuxiparallel.csh myfile.ism 0.5
It runs 6 jobs in parallel, so please only run one of these at a time. If you prefer, there is a non-parallel version searchwuxi.csh. it should take 10 minutes to search 1 molecule against the 52 M WuXi make-on-demand library. Searching 100 molecules in myfile.ism takes only a slightly longer. This is fine to run on gimel or gimel2.