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api [2017/12/05 13:38] – flackapi [2017/12/05 23:34] – flack
Line 42: Line 42:
 [ [
     {     {
-        "created": "2015-05-18", +        "description": "All purchasable, in stock & virtual compounds",  
-        "description": "Gzipped 2D SDF of all purchasable compounds", +        "entry_count": 35772718,  
-        "download_size_gb": 2.2, +        "files": [ 
-        "download_url": "https://mcule.s3.amazonaws.com/mcule_purchasable_compounds_150518.sdf.gz", +            { 
-        "entry_count": 11695894, +                "download_url": "https://mcule.s3.amazonaws.com/database/mcule_purchasable_full_170918.sdf.gz",  
-        "name": "mcule_purchasable_compounds" +                "file_type": "sdf.gz",  
-    },+                "file_type_display": "2D SDF (sdf.gz)",  
 +                "size_mb": 5762 
 +            },  
 +            { 
 +                "download_url": "https://mcule.s3.amazonaws.com/database/mcule_purchasable_full_170918.smiles.gz",  
 +                "file_type": "smiles.gz",  
 +                "file_type_display": "SMILES (smi.gz)",  
 +                "size_mb": 462 
 +            } 
 +        ],  
 +        "last_updated": "2017-09-18",  
 +        "name": "Mcule Purchasable (full)" 
 +    }, 
     {     {
-        "created": "2015-05-18", +        "description": "All purchasable, in stock compounds",  
-        "description": "Gzipped 2D SDF of in stock compounds with known or unknown exact stock amount", +        "entry_count": 5648837,  
-        "download_size_gb": 1.4, +        "files": [ 
-        "download_url": "https://mcule.s3.amazonaws.com/mcule_in_stock_compounds_150518.sdf.gz", +            { 
-        "entry_count": 5827052, +                "download_url": "https://mcule.s3.amazonaws.com/database/mcule_purchasable_in_stock_170918.sdf.gz",  
-        "name": "mcule_in_stock_compounds" +                "file_type": "sdf.gz",  
-    }, +                "file_type_display": "2D SDF (sdf.gz)",  
-    { +                "size_mb": 1311 
-        "created": "2015-05-18", +            },  
-        "description": "Gzipped 2D SDF of in stock compounds with known exact stock amount", +            { 
-        "download_size_gb": 1.2, +                "download_url": "https://mcule.s3.amazonaws.com/database/mcule_purchasable_in_stock_170918.smiles.gz",  
-        "download_url": "https://mcule.s3.amazonaws.com/mcule_known_stock_amount_compounds_150518.sdf.gz", +                "file_type": "smiles.gz",  
-        "entry_count": 4922295, +                "file_type_display": "SMILES (smi.gz)",  
-        "name": "mcule_known_stock_amount_compounds" +                "size_mb": 84 
-    }, +            } 
-    { +        ],  
-        "created": "2015-08-20", +        "last_updated": "2017-09-18",  
-        "description": "Gzipped 2D SDF of purchasable compounds with known prices", +        "name": "Mcule Purchasable (in stock)" 
-        "download_size_gb": 2.2, +    }, 
-        "download_url": "https://mcule.s3.amazonaws.com/mcule_instant_quotable_compounds_150820.sdf.gz", +
-        "entry_count": 11533450, +
-        "name": "mcule_instant_quotable_compounds" +
-    }, +
-    { +
-        "created": "2014-07-21", +
-        "description": "Gzipped csv (delimiter: tab) of all compounds with mcule ID, standard InChI and InChIKey", +
-        "download_size_gb": 0.4, +
-        "download_url": "https://mcule.s3.amazonaws.com/mcule_inchies_140721.csv.gz", +
-        "entry_count": 7334938, +
-        "name": "mcule_inchies" +
-    }+
 ] ]
 </code> </code>
Line 145: Line 145:
     "std_inchi": "InChI=1S/C15H11N3O2S2/c1-20-15(19)12-9-17-13(22-12)6-5-10-8-18-14(21-10)11-4-2-3-7-16-11/h2-9H,1H3",      "std_inchi": "InChI=1S/C15H11N3O2S2/c1-20-15(19)12-9-17-13(22-12)6-5-10-8-18-14(21-10)11-4-2-3-7-16-11/h2-9H,1H3", 
     "stereo_type": "none",      "stereo_type": "none", 
-    "url": "http://mcule.com/MCULE-9380369173/"+    "url": "https://mcule.com/MCULE-9380369173/" 
 +} 
 +</code> 
 + 
 +===== InChIKey lookup ===== 
 +== Endpoint: == 
 +<code>/lookup/<inchi_key></code> 
 + 
 +== Example API request: == 
 +<code> 
 +http https://mcule.com/api/v1/lookup/inchikey/WVRLGAPZMSKMGL-UHFFFAOYSA-N --print HBhb 
 +</code> 
 + 
 +== Request: == 
 +<code> 
 +GET /api/v1/lookup/inchikey/WVRLGAPZMSKMGL-UHFFFAOYSA-N HTTP/1.1 
 +Accept: */* 
 +Accept-Encoding: gzip, deflate 
 +</code> 
 + 
 +== Response: == 
 +<code> 
 +HTTP/1.1 200 OK 
 +Allow: GET, HEAD, OPTIONS 
 +Content-Encoding: gzip 
 +Content-Type: application/json 
 + 
 +{ 
 +    "results": [ 
 +        { 
 +            "mcule_id": "MCULE-9380369173",  
 +            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O",  
 +            "url": "https://mcule.com/MCULE-9380369173/" 
 +        } 
 +    ] 
 +} 
 +</code> 
 + 
 + 
 +===== Single query search / lookup ===== 
 +== Endpoint: == 
 +<code>/search/lookup/?query=<your_query></code> 
 + 
 +Where the query can be an mcule ID, SMILES, InChI or InChIKey identifier. 
 + 
 +== Example API request: == 
 +<code> 
 +http 'https://mcule.com/api/v1/search/lookup/?query=COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O' --print HBhb 
 +</code> 
 + 
 +== Request: == 
 +<code> 
 +GET /api/v1/search/lookup/?query=COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O HTTP/1.1 
 +Accept: */* 
 +Accept-Encoding: gzip, deflate 
 +</code> 
 + 
 +== Response: == 
 +<code> 
 +HTTP/1.1 200 OK 
 +Allow: GET, HEAD, OPTIONS 
 +Content-Encoding: gzip 
 +Content-Type: application/json 
 + 
 +{ 
 +    "results": [ 
 +        { 
 +            "mcule_id": "MCULE-9380369173",  
 +            "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O",  
 +            "url": "https://mcule.com/MCULE-9380369173/" 
 +        } 
 +    ]
 } }
 </code> </code>
Line 302: Line 373:
             "mcule_id": "MCULE-9380369173",              "mcule_id": "MCULE-9380369173", 
             "smiles": "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": "http://mcule.com/MCULE-9380369173/"+            "url": "https://mcule.com/MCULE-9380369173/"
         },          }, 
         {         {
Line 308: Line 379:
             "mcule_id": "MCULE-4016901520",              "mcule_id": "MCULE-4016901520", 
             "smiles": "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": "http://mcule.com/MCULE-4016901520/"+            "url": "https://mcule.com/MCULE-4016901520/"
         },          }, 
         {         {
Line 314: Line 385:
             "mcule_id": "MCULE-7428195288",              "mcule_id": "MCULE-7428195288", 
             "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1",              "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
-            "url": "http://mcule.com/MCULE-7428195288/"+            "url": "https://mcule.com/MCULE-7428195288/"
         },          }, 
         {         {
Line 320: Line 391:
             "mcule_id": "MCULE-1259420189",              "mcule_id": "MCULE-1259420189", 
             "smiles": "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": "http://mcule.com/MCULE-1259420189/"+            "url": "https://mcule.com/MCULE-1259420189/"
         }         }
     ]     ]
Line 372: Line 443:
             "mcule_id": "MCULE-9380369173",              "mcule_id": "MCULE-9380369173", 
             "smiles": "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": "http://mcule.com/MCULE-9380369173/"+            "url": "https://mcule.com/MCULE-9380369173/"
         },          }, 
         {         {
Line 383: Line 454:
             "mcule_id": "MCULE-4016901520",              "mcule_id": "MCULE-4016901520", 
             "smiles": "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": "http://mcule.com/MCULE-4016901520/"+            "url": "https://mcule.com/MCULE-4016901520/"
         },          }, 
         {         {
Line 394: Line 465:
             "mcule_id": "MCULE-7428195288",              "mcule_id": "MCULE-7428195288", 
             "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1",              "smiles": "C1([C@H](C(C)C)NC(CCCC[C@H]2CCSS2)=O)NC2=C(C=CC=C2)N=1", 
-            "url": "http://mcule.com/MCULE-7428195288/"+            "url": "https://mcule.com/MCULE-7428195288/"
         },          }, 
         {         {
Line 405: Line 476:
             "mcule_id": "MCULE-1259420189",              "mcule_id": "MCULE-1259420189", 
             "smiles": "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": "http://mcule.com/MCULE-1259420189/"+            "url": "https://mcule.com/MCULE-1259420189/"
         }         }
     ]     ]
 }  } 
 </code> </code>
api.txt · Last modified: 2024/05/10 08:12 by bkovats