Zinc22:Searching: Difference between revisions

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Searching ZINC22:  
For the best zinc22 searching experience, we recommend using [https://cartblanche22.docking.org the cartblanche22 site].


== 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.
== Search by list of zinc ids ==
=== Through the Cartblanche22 website ===
  https://cartblanche22.docking.org/search/zincid


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


== Return Format for single zinc_id search ==
== Sample output of a json formatted result with all available molecule data fields ==


{
{
Line 35: Line 75:
     "zinc_id": "ZINCms000002NiP3"
     "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://cartblanche22.docking.org/substances.json -F zinc_id-in=@/nfs/exd/zinc-22/H16/H16P220/H16P220-N.txt
Without txt file
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'





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"

}