Wuxi make-on-demand

From DISI
Jump to: navigation, search

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.