Zinc22:Searching: Difference between revisions
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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 == | ||
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Below curl command returns a json file with all possible fields. | Below curl command returns a json file with all possible fields. | ||
curl | 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 | 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 == | ||
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Below curl command returns a json file with all possible fields. | Below curl command returns a json file with all possible fields. | ||
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 | 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 === | ||
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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 -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 == | ||
Latest revision as of 17:49, 29 June 2023
For the best zinc22 searching experience, we recommend using the cartblanche22 site.
Search by list of zinc ids
Through the Cartblanche22 website
https://cartblanche22.docking.org/search/zincid
curl command
Below curl command returns a json file with all possible fields.
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
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
Through the Cartblanche22 website
https://cartblanche22.docking.org/search/smiles
curl command
Below curl command returns a json file with all possible fields.
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.
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
Through the Cartblanche22 website
https://cartblanche22.docking.org/search/catitems
curl command
Below curl command returns a json file with all molecules available from that supplier, as well as all relevant molecule information.
curl -X GET https://cartblanche22.docking.org/catitems.txt -F supplier_codes=@sup.txt
Downloading a set of random molecules
Through the Cartblanche22 website
https://cartblanche22.docking.org/search/random
curl command
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'
Sample output of a json formatted result with all available molecule data fields
{
"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"
}