Zinc22:Searching

Searching ZINC22:

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

The search can also be run without supplying a txt file

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

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

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

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 https://cartblanche22.docking.org/catitems.txt -F supplier_code-in=@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"

}