ZINC via curl: Difference between revisions
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= Download all the IDs in a file = | = Download all the IDs in a file = | ||
curl -s --data-urlencode zinc.ids=" | curl -s --data-urlencode zinc.ids="( cat test.list )" -d page.format=properties http://zinc.docking.org/results | ||
Suppose your file is big, then use the following script to chunk it up by 1000 molecules at a time: | |||
split -l 1000 test.list | |||
foreach i (x??) | |||
curl -o $i.mol2 --data-urlencode zinc.ids="(cat $i)" -d page.format=mol2 http://zinc.docking.org/results | |||
end | |||
= Get all the information about an ID = | = Get all the information about an ID = |
Revision as of 19:22, 13 May 2014
You can query ZINC using curl as follows:
Download all the IDs in a file
curl -s --data-urlencode zinc.ids="( cat test.list )" -d page.format=properties http://zinc.docking.org/results
Suppose your file is big, then use the following script to chunk it up by 1000 molecules at a time:
split -l 1000 test.list foreach i (x??) curl -o $i.mol2 --data-urlencode zinc.ids="(cat $i)" -d page.format=mol2 http://zinc.docking.org/results end
Get all the information about an ID
This includes target annotations and such, using the "800-lb-gorilla" format
curl -s --data-urlencode zinc.ids="$( cat test.list )" -d page.format=800-lb-gorilla http://zinc.docking.org/results
This format is basically tab-delimited, with a few columns that are semi-colon sub-delimited (and column sub-sub-delimited). It's meant to be used with awk. I can give you json output if you'd like to format it yourself.