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api [2020/04/08 20:57]
flack
api [2020/08/03 20:00]
flack [Substructure search]
Line 1: Line 1:
 API base url: https://mcule.com/api/v1/ API base url: https://mcule.com/api/v1/
  
-Examples are demonstrated with [[https://github.com/jkbrzt/httpie|HTTPie]].+Examples are demonstrated with [[https://httpie.org|HTTPie]]
 + 
 +Only the most important request/response headers are shown in the examples below.
  
 ====== Response status codes ====== ====== Response status codes ======
Line 385: Line 387:
     "results": [     "results": [
         {         {
-            "input_index": 1,  +            "input_index": 1
-            "mcule_id": "MCULE-9380369173",  +            "matching_level": 40, 
-            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O", +            "matching_level_display": "Atom graph"
 +            "mcule_id": "MCULE-9380369173", 
 +            "query": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O", 
 +            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O",
             "url": "https://mcule.com/MCULE-9380369173/"             "url": "https://mcule.com/MCULE-9380369173/"
-        }, +        },
         {         {
-            "input_index": 2,  +            "input_index": 2
-            "mcule_id": "MCULE-4016901520",  +            "matching_level": 20, 
-            "smiles": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1", +            "matching_level_display": "Sp3 configuration"
 +            "mcule_id": "MCULE-4016901520", 
 +            "query": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1", 
 +            "smiles": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1",
             "url": "https://mcule.com/MCULE-4016901520/"             "url": "https://mcule.com/MCULE-4016901520/"
-        }, +        },
         {         {
-            "input_index": 3,  +            "input_index": 3
-            "mcule_id": "MCULE-7428195288",  +            "matching_level": 40, 
-            "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1",  +            "matching_level_display": "Atom graph"
-            "url": "https://mcule.com/MCULE-7428195288/" +            "mcule_id": "MCULE-1039596211", 
-        }, +            "query": "C1([C@H](C(C)C)NC(CCCCC2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
 +            "smiles": "C1(C(C(C)C)NC(CCCCC2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
 +            "url": "https://mcule.com/MCULE-1039596211/" 
 +        },
         {         {
-            "input_index": 5,  +            "input_index": 5
-            "mcule_id": "MCULE-1259420189",  +            "matching_level": 40, 
-            "smiles": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1", +            "matching_level_display": "Atom graph"
 +            "mcule_id": "MCULE-1259420189", 
 +            "query": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1", 
 +            "smiles": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1",
             "url": "https://mcule.com/MCULE-1259420189/"             "url": "https://mcule.com/MCULE-1259420189/"
         }         }
Line 411: 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 451: Line 467:
         {         {
             "availability": {             "availability": {
-                "availability_type": "in stock",  +                "availability_type": "in stock", 
-                "confirmed_amount": 242+                "confirmed_amount": 100,
                 "confirmed_amount_unit": "mg"                 "confirmed_amount_unit": "mg"
-            },  +            }, 
-            "input_index": 1,  +            "input_index": 1
-            "mcule_id": "MCULE-9380369173",  +            "matching_level": 40, 
-            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O", +            "matching_level_display": "Atom graph"
 +            "mcule_id": "MCULE-9380369173", 
 +            "query": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O", 
 +            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O",
             "url": "https://mcule.com/MCULE-9380369173/"             "url": "https://mcule.com/MCULE-9380369173/"
-        }, +        },
         {         {
             "availability": {             "availability": {
-                "availability_type": "in stock",  +                "availability_type": "potentially purchasable", 
-                "confirmed_amount": null, +                "confirmed_amount": null,
                 "confirmed_amount_unit": "mg"                 "confirmed_amount_unit": "mg"
-            },  +            }, 
-            "input_index": 2,  +            "input_index": 2
-            "mcule_id": "MCULE-4016901520",  +            "matching_level": 20, 
-            "smiles": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1", +            "matching_level_display": "Sp3 configuration"
 +            "mcule_id": "MCULE-4016901520", 
 +            "query": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1", 
 +            "smiles": "CC1=C(C(N2CC3C(CCC3N)C2)=O)SC(CC2=CC=CC=C2)=N1",
             "url": "https://mcule.com/MCULE-4016901520/"             "url": "https://mcule.com/MCULE-4016901520/"
-        }, +        },
         {         {
             "availability": {             "availability": {
-                "availability_type": "in stock",  +                "availability_type": "in stock", 
-                "confirmed_amount": null+                "confirmed_amount": 50,
                 "confirmed_amount_unit": "mg"                 "confirmed_amount_unit": "mg"
-            },  +            }, 
-            "input_index": 3,  +            "input_index": 3
-            "mcule_id": "MCULE-7428195288",  +            "matching_level": 40, 
-            "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1",  +            "matching_level_display": "Atom graph"
-            "url": "https://mcule.com/MCULE-7428195288/" +            "mcule_id": "MCULE-1039596211", 
-        }, +            "query": "C1([C@H](C(C)C)NC(CCCCC2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
 +            "smiles": "C1(C(C(C)C)NC(CCCCC2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
 +            "url": "https://mcule.com/MCULE-1039596211/" 
 +        },
         {         {
             "availability": {             "availability": {
-                "availability_type": "potentially purchasable",  +                "availability_type": "potentially purchasable", 
-                "confirmed_amount": null, +                "confirmed_amount": null,
                 "confirmed_amount_unit": "mg"                 "confirmed_amount_unit": "mg"
-            },  +            }, 
-            "input_index": 5,  +            "input_index": 5
-            "mcule_id": "MCULE-1259420189",  +            "matching_level": 40, 
-            "smiles": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1", +            "matching_level_display": "Atom graph"
 +            "mcule_id": "MCULE-1259420189", 
 +            "query": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1", 
 +            "smiles": "CCCCC1=CC=C(CC(N(CC2CCN(C)CC2)C)=O)C=C1",
             "url": "https://mcule.com/MCULE-1259420189/"             "url": "https://mcule.com/MCULE-1259420189/"
         }         }
     ]     ]
-+
 +</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> </code>
  
 +The **limit** field accepts values between 1 and 1000, the default is 100.
  
  
api.txt · Last modified: 2021/06/18 13:55 by flack