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api [2020/07/06 20:50]
flack [Multiple queries exact search with availability]
api [2020/08/03 20:00] (current)
flack [Substructure search]
Line 527: Line 527:
 Please note that in case the queries are InChIKeys, **matching_level** and **matching_level_display** will always be **null** in the response. ​ 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.1594061431.txt.gz ยท Last modified: 2020/07/06 20:50 by flack