Wuxi make-on-demand

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.