Zinc22:Searching - Revision history

Jocastanon at 17:49, 29 June 2023

2023-06-29T17:49:15Z

← Older revision		Revision as of 17:49, 29 June 2023
Line 1:		Line 1:
	~~Searching ZINC22~~:		For the best zinc22 searching experience, we recommend using [https://cartblanche22.docking.org the cartblanche22 site].


	== Search by list of zinc ids ==		== Search by list of zinc ids ==

Jocastanon: /* curl command */

2023-06-29T17:43:36Z

curl command

← Older revision		Revision as of 17:43, 29 June 2023
Line 9:		Line 9:
	Below curl command returns a json file with all possible fields.		Below curl command returns a json file with all possible fields.

	curl ~~http~~://cartblanche22.docking.org/substances.~~json~~ -F ~~zinc_id-in~~=@~~/nfs/exd/zinc-22/H16/H16P220/H16P220-N~~.txt		curl -X GET https://cartblanche22.docking.org/substances.txt -F zinc_ids=@test.txt -F output_fields='smiles,zinc_id'

	The search can also be run without supplying a txt file		The search can also be run without supplying a txt file

	curl ~~http~~://cartblanche22.docking.org/~~sublist~~ -F ~~zinc_id-in~~=”ZINCgs0000000OAi,ZINCgs0000000OAj"		curl -X GET https://cartblanche22.docking.org/substances.txt -F zinc_ids=”ZINCgs0000000OAi,ZINCgs0000000OAj" -F output_fields='smiles,zinc_id'

	== Search by list of SMILES ==		== Search by list of SMILES ==

Jocastanon: /* Search by list of supplier code ids */

2023-06-29T17:42:23Z

Search by list of supplier code ids

← Older revision		Revision as of 17:42, 29 June 2023
Line 36:		Line 36:
	Below curl command returns a json file with all molecules available from that supplier, as well as all relevant molecule information.		Below curl command returns a json file with all molecules available from that supplier, as well as all relevant molecule information.

	curl https://cartblanche22.docking.org/catitems.txt -F ~~supplier_code-in~~=@sup.txt		curl -X GET https://cartblanche22.docking.org/catitems.txt -F supplier_codes=@sup.txt

	== Downloading a set of random molecules ==		== Downloading a set of random molecules ==

Jocastanon: /* Search by list of SMILES */

2023-06-29T17:41:49Z

Search by list of SMILES

← Older revision		Revision as of 17:41, 29 June 2023
Line 23:		Line 23:
	Below curl command returns a json file with all possible fields.		Below curl command returns a json file with all possible fields.

	curl ~~http~~://cartblanche22.docking.org/smiles.~~json~~ -F ~~zinc_id-in~~=@~~/nfs/exd/zinc-22/H16/H16P220/H16P220-N~~.txt		curl -X GET https://cartblanche22.docking.org/smiles.txt -F smiles=@smiles.txt

	Distance and anonymous distance of the search will be defaulted to 0 unless specified.		Distance and anonymous distance of the search will be defaulted to 0 unless specified.
	curl https://cartblanche22.docking.org/smiles.txt -F ~~zinc_id-in~~=@~~/nfs/exd/zinc-22/H16/H16P220/H16P220-N~~.txt -F dist=4 -F adist=4		curl -X GET https://cartblanche22.docking.org/smiles.txt -F smiles=@smiles.txt -F dist=2 -F adist=2

	== Search by list of supplier code ids ==		== Search by list of supplier code ids ==
	=== Through the Cartblanche22 website ===		=== Through the Cartblanche22 website ===

Jocastanon: /* Search by list of supplier code ids */

2023-01-27T20:16:29Z

Search by list of supplier code ids

← Older revision		Revision as of 20:16, 27 January 2023
Line 30:		Line 30:
	== Search by list of supplier code ids ==		== Search by list of supplier code ids ==
	=== Through the Cartblanche22 website ===		=== Through the Cartblanche22 website ===
	https://cartblanche22.docking.org/search/~~supplier~~		https://cartblanche22.docking.org/search/catitems

	=== curl command ===		=== curl command ===
Line 36:		Line 36:
	Below curl command returns a json file with all molecules available from that supplier, as well as all relevant molecule information.		Below curl command returns a json file with all molecules available from that supplier, as well as all relevant molecule information.

	curl https://cartblanche22.docking.org/~~catalogs~~.txt -F supplier_code-in=@sup.txt		curl https://cartblanche22.docking.org/catitems.txt -F supplier_code-in=@sup.txt

	== Downloading a set of random molecules ==		== Downloading a set of random molecules ==

Jocastanon at 20:38, 9 December 2022

2022-12-09T20:38:36Z

@@ Line 1: / Line 1: @@
 Searching ZINC22:
-== Commmand line interface ==
+== Search by list of zinc ids ==
-Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.
+ curl http://cartblanche22.docking.org/smiles.json -F zinc_id-in=@/nfs/exd/zinc-22/H16/H16P220/H16P220-N.txt
-  curl http://cartblanche22.docking.org/search.json -F zinc_id=ZINCms000002NiP3
+Distance and anonymous distance of the search will be defaulted to 0 unless specified.
-If you want to specify output fields, you can add output_fields. In this example it will return only smiles, sub_id. Please note that there are always smiles and zinc_id fields by default.  Also please do not forget to add -F before every field.
+== Search by list of supplier code ids ==
- curl http://cartblanche22.docking.org/search.json -F zinc_id=ZINCms000002NiP3 -F output_fields='smiles,sub_id'
+== Downloading a set of random molecules ==
-== Return Format for single zinc_id search ==
+  curl https://cartblanche22.docking.org/substance/random.txt -F count=100
+{
@@ Line 35: / Line 74: @@
      "zinc_id": "ZINCms000002NiP3"
+}

Jocastanon at 20:27, 9 December 2022

2022-12-09T20:27:50Z

← Older revision		Revision as of 20:27, 9 December 2022
Line 1:		Line 1:
	Searching ZINC22:		Searching ZINC22:

	~~== GUI ==~~

	~~Below url returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.~~

	~~http://cartblanche22.docking.org/search.json?zinc_id=ZINCms000002NiP3~~

	~~You can specify output fields:~~

	~~http://cartblanche.docking.org/search.json?zinc_id=ZINCms000002NiP3&output_fields=smiles,sub_id~~

	~~You can use the GUI interface~~
	~~Go to cartblanche22.docking.org. Use search-> by zinc id~~


	== Commmand line interface ==		== Commmand line interface ==
Line 19:		Line 5:
	Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.		Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.

	curl http://~~cartblanche~~.docking.org/search.json -F zinc_id=ZINCms000002NiP3		curl http://cartblanche22.docking.org/search.json -F zinc_id=ZINCms000002NiP3

	If you want to specify output fields, you can add output_fields. In this example it will return only smiles, sub_id. Please note that there are always ~~tranche~~ and zinc_id fields by default. Also please do not forget to add -F before every field.		If you want to specify output fields, you can add output_fields. In this example it will return only smiles, sub_id. Please note that there are always smiles and zinc_id fields by default. Also please do not forget to add -F before every field.

	curl http://~~cartblanche~~.docking.org/search.json -F zinc_id=ZINCms000002NiP3 -F output_fields='smiles,sub_id'		curl http://cartblanche22.docking.org/search.json -F zinc_id=ZINCms000002NiP3 -F output_fields='smiles,sub_id'


Line 58:		Line 44:
	Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for list of zinc_id by text file search” section.		Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for list of zinc_id by text file search” section.

	curl http://~~cartblanche~~.docking.org/substances.json -F zinc_id-in=@/nfs/exd/zinc-22/H16/H16P220/H16P220-N.txt		curl http://cartblanche22.docking.org/substances.json -F zinc_id-in=@/nfs/exd/zinc-22/H16/H16P220/H16P220-N.txt

	Without txt file		Without txt file

	curl http://~~cartblanche~~.docking.org/sublist -F zinc_id-in=”ZINCgs0000000OAi,ZINCgs0000000OAj"		curl http://cartblanche22.docking.org/sublist -F zinc_id-in=”ZINCgs0000000OAi,ZINCgs0000000OAj"

			== Downloading a set of random molecules ==

			The curl command returns a json file with the zinc_id and smiles of the specified number of random molecules.

			curl https://cartblanche22.docking.org/substance/random.txt -F count=100

			Subsets can be specified, but the search will pull from all available molecules unless otherwise specified.

			curl https://cartblanche22.docking.org/substance/random.txt -F count=100 -F subset='lead-like'

Frodo: asdf

2020-12-14T22:28:35Z

asdf

New page

Searching ZINC22:

== GUI ==

Below url returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.

http://cartblanche22.docking.org/search.json?zinc_id=ZINCms000002NiP3

You can specify output fields:

http://cartblanche.docking.org/search.json?zinc_id=ZINCms000002NiP3&output_fields=smiles,sub_id

You can use the GUI interface
Go to cartblanche22.docking.org. Use search-> by zinc id

== Commmand line interface ==

Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for single zinc_id search” section.

curl http://cartblanche.docking.org/search.json -F zinc_id=ZINCms000002NiP3

If you want to specify output fields, you can add output_fields. In this example it will return only smiles, sub_id. Please note that there are always tranche and zinc_id fields by default. Also please do not forget to add -F before every field.

curl http://cartblanche.docking.org/search.json -F zinc_id=ZINCms000002NiP3 -F output_fields='smiles,sub_id'

== Return Format for single zinc_id search ==

{
"catalogs": [
{
"catalog_name": "mH22P220",
"short_name": "m"
}
],
"smiles": "C=C(C)CN(C)[C@H](C)CNC(=O)c1nc(C)n2ccccc12",
"sub_id": 41303101,
"supplier_code": [
"M_275030__14114248__14126248__12659170"
],
"tranche": {
"h_num": "H22",
"logp": "s",
"mwt": "m",
"p_num": "P220",
"tranche_id": 1371
},
"zinc_id": "ZINCms000002NiP3"
}

== Search by list of zinc ids ==

By curl command

TEXT file

Below curl command returns a json file with all possible fields. Please see the return format from “Return Format for list of zinc_id by text file search” section.

curl http://cartblanche.docking.org/substances.json -F zinc_id-in=@/nfs/exd/zinc-22/H16/H16P220/H16P220-N.txt

Without txt file

curl http://cartblanche.docking.org/sublist -F zinc_id-in=”ZINCgs0000000OAi,ZINCgs0000000OAj"

[[Category:ZINC22]]