api
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This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| api [2017/12/05 13:20] – [Multiple queries exact search with availability] flack | api [2017/12/05 23:45] – flack | ||
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| Content-Type: | Content-Type: | ||
| - | [ | + | { |
| - | | + | |
| - | "created": "2015-05-18", | + | "next": |
| - | " | + | |
| - | "download_size_gb": | + | " |
| - | " | + | |
| - | "entry_count": | + | |
| - | "name": "mcule_purchasable_compounds" | + | "entry_count": |
| - | }, | + | " |
| - | { | + | { |
| - | "created": "2015-05-18", | + | |
| - | " | + | "file_type": |
| - | "download_size_gb": | + | "file_type_display": "2D SDF (sdf.gz)", |
| - | " | + | " |
| - | "entry_count": | + | |
| - | "name": "mcule_in_stock_compounds" | + | { |
| - | }, | + | "download_url": |
| - | { | + | " |
| - | "created": "2015-05-18", | + | " |
| - | "description": "Gzipped 2D SDF of in stock compounds with known exact stock amount", | + | " |
| - | "download_size_gb": | + | } |
| - | "download_url": " | + | ], |
| - | "entry_count": | + | " |
| - | "name": "mcule_known_stock_amount_compounds" | + | " |
| - | | + | |
| - | | + | { |
| - | "created": "2015-08-20", | + | |
| - | "description": "Gzipped 2D SDF of purchasable compounds with known prices", | + | "entry_count": |
| - | "download_size_gb": | + | " |
| - | "download_url": "https://mcule.s3.amazonaws.com/ | + | { |
| - | "entry_count": | + | |
| - | "name": "mcule_instant_quotable_compounds" | + | "file_type": |
| - | }, | + | "file_type_display": "2D SDF (sdf.gz)", |
| - | | + | " |
| - | "created": "2014-07-21", | + | |
| - | "description": "Gzipped csv (delimiter: tab) of all compounds with mcule ID, standard InChI and InChIKey", | + | { |
| - | "download_size_gb": | + | "download_url": "https:// |
| - | "download_url": " | + | "file_type": "smiles.gz", |
| - | "entry_count": | + | "file_type_display": |
| - | "name": "mcule_inchies" | + | "size_mb": |
| - | } | + | } |
| - | ] | + | ], |
| + | | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | |||
| + | ===== Compound details ===== | ||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | http https:// | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | GET / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: GET, HEAD, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | | ||
| + | "formula": "C15H11N3O2S2", | ||
| + | | ||
| + | | ||
| + | "mol": "\n mcule | ||
| + | " | ||
| + | "atoms": | ||
| + | | ||
| + | "ct_bonds": | ||
| + | "h_bond_acceptors": | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | | ||
| + | "rotatable_bonds": | ||
| + | "stereocenters": | ||
| + | | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | | ||
| + | "std_inchi": "InChI=1S/ | ||
| + | "stereo_type": "none", | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | ===== InChIKey lookup ===== | ||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | http https:// | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | GET / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: GET, HEAD, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | | ||
| + | | ||
| + | "smiles": | ||
| + | "url": " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | |||
| + | ===== Single query search / lookup ===== | ||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | Where the query can be an mcule ID, SMILES, InChI or InChIKey identifier. | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | http ' | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | GET / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: GET, HEAD, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | | ||
| + | | ||
| + | "smiles": "COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O", | ||
| + | " | ||
| + | | ||
| + | ] | ||
| + | } | ||
| </ | </ | ||
| Line 99: | Line 240: | ||
| Protected API endpoints are only accessible if a valid token is provided in the Authorization header of the request. | Protected API endpoints are only accessible if a valid token is provided in the Authorization header of the request. | ||
| + | |||
| + | ===== Compound availability ===== | ||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | http https:// | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | GET / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: GET, HEAD, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | |||
| + | ===== Compound prices ===== | ||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | http https:// | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | GET / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: GET, HEAD, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | It returns the best prices for 1mg, 5mg and 10mg amounts by default. | ||
| + | You can specify amounts of your choice in the //amounts// GET parameter: | ||
| + | |||
| + | < | ||
| + | http ' | ||
| + | </ | ||
| + | |||
| ===== Multiple queries exact search ===== | ===== Multiple queries exact search ===== | ||
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| ] | ] | ||
| } | } | ||
| </ | </ | ||
api.txt · Last modified: 2024/05/10 08:12 by bkovats