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api [2019/09/25 18:24] – [Quote API] flackapi [2021/06/18 11:55] – [Multiple queries exact search] flack
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 63: Line 65:
             ],              ], 
             "last_updated": "2017-09-18",              "last_updated": "2017-09-18", 
-            "name": "Mcule Purchasable (full)"+            "name": "Mcule Purchasable (full)"
 +            "public": true
         },          }, 
         {         {
Line 83: Line 86:
             ],              ], 
             "last_updated": "2017-09-18",              "last_updated": "2017-09-18", 
-            "name": "Mcule Purchasable (in stock)"+            "name": "Mcule Purchasable (in stock)"
 +            "public": true
         }         }
     ]     ]
 } }
 </code> </code>
 +
 +If you call this API endpoint as an authenticated user (=you provide a [[api#authentication|valid token]]) you might get additional private entries if you have permission to access them.
  
  
Line 229: Line 235:
  
 Authentication is currently a token based authentication. Authentication is currently a token based authentication.
-If you would like to access our protected API endpoints, please drop us an email at support@mcule.com and we can provide you with token.+If you would like to access our protected API endpoints, please drop us an email at support@mcule.com including a brief summary on why and how you would like to use the API. We'll review your request, and if accepted, we'll provide you with an access token which you can use to call the API as an authenticated user.
  
 Once you have a valid token you have to send it in the Authorization header: Once you have a valid token you have to send it in the Authorization header:
Line 343: Line 349:
 ===== Multiple queries exact search ===== ===== Multiple queries exact search =====
 Multiple queries exact search currently accepts the following input identifiers: mcule ID, SMILES, InChI or InChIKey identifiers. Multiple queries exact search currently accepts the following input identifiers: mcule ID, SMILES, InChI or InChIKey identifiers.
 +The maximum number of queries you can send to this endpoint is 1000 currently.
  
 == Endpoint: == == Endpoint: ==
Line 381: Line 388:
     "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 407: Line 426:
 } }
 </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 447: Line 468:
         {         {
             "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.
  
  
Line 642: Line 810:
   * **target_volume**: The target volume (in ml), in case of solution based amount.   * **target_volume**: The target volume (in ml), in case of solution based amount.
   * **target_cc**: Target concentration (mM), in case of solution based amount.   * **target_cc**: Target concentration (mM), in case of solution based amount.
 +  * **extra_amount**: In case of solution based amount calculation the preferred extra amount (in mg) can be specified here.
 +  * **min_extra_amount**: In case of solution based amount calculation the acceptable minimum extra amount (in mg) can be specified here.
   * **customer_email**: The customer's email address. By default it will be filled with the email address associated with the user making the API request.   * **customer_email**: The customer's email address. By default it will be filled with the email address associated with the user making the API request.
   * **delivery_time**: Delivery time limit (working days). Door-to-door delivery time. Only offer molecules that are available within the specified number of working days. You can specify null if delivery time is not critical. (default: 21)   * **delivery_time**: Delivery time limit (working days). Door-to-door delivery time. Only offer molecules that are available within the specified number of working days. You can specify null if delivery time is not critical. (default: 21)
api.txt · Last modified: 2023/06/03 07:19 by flack