ZINC via curl - Revision history

Jwagsta at 21:08, 11 March 2020

2020-03-11T21:08:19Z

@@ Line 12: / Line 12: @@
          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 =

Khtang at 23:08, 9 January 2019

2019-01-09T23:08:14Z

← Older revision		Revision as of 23:08, 9 January 2019
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	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:API]]		[[Category:API]]
			[[Category:NEED ATTENTION]]

Frodo at 19:22, 13 May 2014

2014-05-13T19:22:40Z

← Older revision		Revision as of 19:22, 13 May 2014
Line 3:		Line 3:
	= Download all the IDs in a file =		= 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		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 =

Frodo at 13:40, 1 May 2014

2014-05-01T13:40:01Z

← Older revision		Revision as of 13:40, 1 May 2014
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	[[Category:Tutorials]]		[[Category:Tutorials]]
	[[Category:ZINC]]		[[Category:ZINC]]
			[[Category:API]]

Frodo at 00:56, 11 March 2014

2014-03-11T00:56:45Z

← Older revision		Revision as of 00:56, 11 March 2014
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	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.		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.

	[[Category:~~Programmatic access~~]]		[[Category:Tutorials]]
	[[Category:ZINC]]		[[Category:ZINC]]

Frodo at 05:05, 14 February 2014

2014-02-14T05:05:41Z

← Older revision		Revision as of 05:05, 14 February 2014
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	[[Category:Programmatic access]]		[[Category:Programmatic access]]
	[[Category:ZINC]]		[[Category:ZINC]]
	~~[[Category:curl]]~~

Frodo: Created page with "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...."

2013-07-04T17:07:25Z

Created page with "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...."

New page

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

= 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.

[[Category:Programmatic access]]
[[Category:ZINC]]
[[Category:curl]]