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api [2020/07/06 18:43] – [Multiple queries exact search with availability] flackapi [2020/08/03 17:59] – [Similarity search] flack
Line 425: Line 425:
 } }
 </code> </code>
 +
 +Please note that in case the queries are InChIKeys, **matching_level** and **matching_level_display** will always be **null** in the response. 
  
 ===== Multiple queries exact search with availability ===== ===== Multiple queries exact search with availability =====
Line 523: Line 525:
 </code> </code>
  
 +Please note that in case the queries are InChIKeys, **matching_level** and **matching_level_display** will always be **null** in the response. 
 +
 +
 +===== Similarity search =====
 +Similarity search currently accepts the following input identifiers: mcule ID, SMILES.
 +
 +== Endpoint: ==
 +<code>/search/sim/</code>
 +
 +== Example API request: ==
 +<code>
 +echo '{"query": "MCULE-3601132784", "limit": 3, "threshold": 0.8}' | http https://mcule.com/api/v1/search/sim/ "Authorization: Token <your_token>" --print HBhb
 +</code>
 +
 +or
 +
 +<code>
 +echo '{"query": "CC1=C(C(CC2NC(=O)C3=C(SC(C4=CC=CC=C4)=C3)N=2)=O)C=CO1", "limit": 3, "threshold": 0.8}' | http https://mcule.com/api/v1/search/sim/ "Authorization: Token <your_token>" --print HBhb
 +</code>
 +
 +== Request: ==
 +<code>
 +POST /api/v1/search/sim/ HTTP/1.1
 +Accept: application/json
 +Accept-Encoding: gzip, deflate
 +Authorization: Token <your_token>
 +Content-Type: application/json
 +
 +{
 +    "limit": 3,
 +    "query": "MCULE-3601132784",
 +    "threshold": 0.8
 +}
 +</code>
 +
 +== Response: ==
 +<code>
 +HTTP/1.1 200 OK
 +Allow: POST, OPTIONS
 +Content-Encoding: gzip
 +Content-Type: application/json
 +
 +{
 +    "results": [
 +        {
 +            "mcule_id": "MCULE-3601132784",
 +            "sim": 1.0,
 +            "smiles": "CC1=C(C(CC2NC(=O)C3=C(SC(C4=CC=CC=C4)=C3)N=2)=O)C=CO1",
 +            "url": "https://mcule.com/MCULE-3601132784/"
 +        },
 +        {
 +            "mcule_id": "MCULE-1000774360",
 +            "sim": 0.8540706605222734,
 +            "smiles": "O=C(C1OC=CC=1)CC1NC(=O)C2=C(SC(C3=CC=CC=C3)=C2)N=1",
 +            "url": "https://mcule.com/MCULE-1000774360/"
 +        },
 +        {
 +            "mcule_id": "MCULE-9463088657",
 +            "sim": 0.8529886914378029,
 +            "smiles": "CC1SC2=C(C(NC(=N2)CC(C2=C(C)OC=C2)=O)=O)C=1",
 +            "url": "https://mcule.com/MCULE-9463088657/"
 +        }
 +    ]
 +}
 +</code>
 +
 +The **threshold** field accepts values between 0.7 and 1.0, the default is 0.9.
 +
 +The **limit** field accepts values between 1 and 1000, the default is 100.
 +
 +
 +===== Substructure search =====
 +Substructure search currently accepts the following input identifiers: mcule ID, SMILES.
 +
 +== Endpoint: ==
 +<code>/search/sss/</code>
 +
 +== Example API request: ==
 +<code>
 +echo '{"query": "CC1=CC2=C(S1)N=CNC2=O", "limit": 5}' | http https://mcule.com/api/v1/search/sss/ "Authorization: Token <your_token>" --print HBhb
 +</code>
 +
 +== Request: ==
 +<code>
 +POST /api/v1/search/sss/ HTTP/1.1
 +Accept: application/json
 +Accept-Encoding: gzip, deflate
 +Authorization: Token <your_token>
 +Content-Type: application/json
 +
 +{
 +    "limit": 5,
 +    "query": "CC1=CC2=C(S1)N=CNC2=O"                                                                                                                                 }
 +</code>
 +
 +== Response: ==
 +<code>
 +HTTP/1.1 200 OK
 +Allow: POST, OPTIONS
 +Content-Encoding: gzip
 +Content-Type: application/json
 +
 +{
 +    "results": [
 +        {
 +            "mcule_id": "MCULE-8112694353",
 +            "smiles": "C12C(C)=C(SC=1N=CN(CC(NCCCC(=O)NC1CCCCC1)=O)C2=O)C",
 +            "url": "https://mcule.com/MCULE-8112694353/"
 +        },
 +        {
 +            "mcule_id": "MCULE-8986577308",
 +            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCC#C)=N2)=O",
 +            "url": "https://mcule.com/MCULE-8986577308/"
 +        },
 +        {
 +            "mcule_id": "MCULE-4695228882",
 +            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCCCC)=N2)=O",
 +            "url": "https://mcule.com/MCULE-4695228882/"
 +        },
 +        {
 +            "mcule_id": "MCULE-1137030903",
 +            "smiles": "N1(CC2C=NN(C)C=2)C(=O)C2C=C(SC=2N=C1S)CC",
 +            "url": "https://mcule.com/MCULE-1137030903/"
 +        },
 +        {
 +            "mcule_id": "MCULE-1308684767",
 +            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCC=C)=N2)=O",
 +            "url": "https://mcule.com/MCULE-1308684767/"
 +        }
 +    ]
 +}
 +</code>
 +
 +The **limit** field accepts values between 1 and 1000, the default is 100.
  
  
api.txt · Last modified: 2023/06/03 07:19 by flack