api
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| api [2019/09/08 14:54] – [Quote API] flack | api [2025/01/09 13:11] (current) – flack | ||
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| Line 1: | Line 1: | ||
| API base url: https:// | API base url: https:// | ||
| - | Examples are demonstrated with [[https:// | + | Examples are demonstrated with [[https:// |
| + | |||
| + | Only the most important request/ | ||
| ====== Response status codes ====== | ====== Response status codes ====== | ||
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| + | "files": [ | ||
| { | { | ||
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| - | "entry_count": | + | "size_mb": |
| - | " | + | " |
| - | { | + | " |
| - | " | + | " |
| - | " | + | "filename": "mcule_purchasable_full_250101.sdf.gz", |
| - | " | + | "sha256_checksum": "0ee1174d29b386291b4ef670a73bb84d0762cd29fa0dc7685fe45644f51525b7" |
| - | " | + | }, |
| - | }, | + | |
| - | { | + | |
| - | | + | |
| - | "file_type": "smiles.gz", | + | |
| - | " | + | |
| - | "size_mb": | + | |
| - | } | + | |
| - | ], | + | |
| - | | + | |
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| - | }, | + | |
| { | { | ||
| - | | + | |
| - | "entry_count": | + | "size_mb": |
| - | " | + | " |
| - | { | + | " |
| - | " | + | " |
| - | " | + | "filename": "mcule_purchasable_full_250101.smi.gz", |
| - | " | + | "sha256_checksum": "633892ab35459b103027d5dd88de03fa795b5a8fba50b6d6d2938f66fb747ea7" |
| - | " | + | |
| - | }, | + | |
| - | { | + | |
| - | | + | |
| - | "file_type": "smiles.gz", | + | |
| - | " | + | |
| - | "size_mb": | + | |
| - | } | + | |
| - | ], | + | |
| - | | + | |
| - | " | + | |
| } | } | ||
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| + | |||
| + | ... | ||
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| } | } | ||
| </ | </ | ||
| + | |||
| + | If you call this API endpoint as an authenticated user (=you provide a [[api# | ||
| Line 156: | Line 210: | ||
| ===== InChIKey lookup ===== | ===== InChIKey lookup ===== | ||
| == Endpoint: == | == Endpoint: == | ||
| - | < | + | < |
| == Example API request: == | == Example API request: == | ||
| Line 229: | Line 283: | ||
| 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 a token. | + | If you would like to access our protected API endpoints, please drop us an email at support@mcule.com |
| 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 339: | Line 393: | ||
| http ' | http ' | ||
| </ | </ | ||
| + | |||
| + | |||
| + | ===== Compound list details ===== | ||
| + | |||
| + | With this endpoint you can get compound details information for multiple compound mcule IDs in a single API call. | ||
| + | |||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Basic API request: == | ||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | POST / | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | ], | ||
| + | " | ||
| + | 1, | ||
| + | 5, | ||
| + | 10 | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | { | ||
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| + | }, | ||
| + | { | ||
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| + | } | ||
| + | ], | ||
| + | " | ||
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| + | }, | ||
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| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | Fields: | ||
| + | * **mcule_ids**: | ||
| + | * **availability**: | ||
| + | * **components**: | ||
| + | * **price_amounts**: | ||
| + | |||
| + | Limits: | ||
| + | * **mcule_ids**: | ||
| + | * **price_amounts**: | ||
| + | |||
| ===== Multiple queries exact search ===== | ===== Multiple queries exact search ===== | ||
| Multiple queries exact search currently accepts the following input identifiers: | Multiple queries exact search currently accepts the following input identifiers: | ||
| + | The maximum number of queries you can send to this endpoint is 1000 currently. | ||
| == Endpoint: == | == Endpoint: == | ||
| Line 381: | Line 685: | ||
| " | " | ||
| { | { | ||
| - | " | + | " |
| - | " | + | " |
| - | " | + | " |
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| " | " | ||
| - | }, | + | }, |
| { | { | ||
| - | " | + | " |
| - | " | + | " |
| - | " | + | " |
| + | " | ||
| + | " | ||
| + | " | ||
| " | " | ||
| - | }, | + | }, |
| { | { | ||
| - | " | + | " |
| - | " | + | " |
| - | "smiles": " | + | " |
| - | " | + | " |
| - | }, | + | "query": " |
| + | " | ||
| + | " | ||
| + | }, | ||
| { | { | ||
| - | " | + | " |
| - | " | + | " |
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| } | } | ||
| Line 407: | Line 723: | ||
| } | } | ||
| </ | </ | ||
| + | |||
| + | 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 765: | ||
| { | { | ||
| " | " | ||
| - | " | + | " |
| - | " | + | " |
| " | " | ||
| - | }, | + | }, |
| - | " | + | " |
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| - | }, | + | }, |
| { | { | ||
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| - | " | + | " |
| - | " | + | " |
| " | " | ||
| - | }, | + | }, |
| - | " | + | " |
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| + | " | ||
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| - | }, | + | }, |
| { | { | ||
| " | " | ||
| - | " | + | " |
| - | " | + | " |
| " | " | ||
| - | }, | + | }, |
| - | " | + | " |
| - | " | + | " |
| - | "smiles": " | + | " |
| - | " | + | " |
| - | }, | + | "query": " |
| + | " | ||
| + | " | ||
| + | }, | ||
| { | { | ||
| " | " | ||
| - | " | + | " |
| - | " | + | " |
| " | " | ||
| - | }, | + | }, |
| - | " | + | " |
| - | " | + | " |
| - | " | + | " |
| + | " | ||
| + | " | ||
| + | " | ||
| " | " | ||
| } | } | ||
| ] | ] | ||
| - | } | + | } |
| </ | </ | ||
| + | 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: | ||
| + | |||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | or | ||
| + | |||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | POST / | ||
| + | Accept: application/ | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: POST, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
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| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | Mandatory fields: | ||
| + | |||
| + | * **query**: string, accepted identifiers: | ||
| + | |||
| + | Optional fields: | ||
| + | |||
| + | * **threshold**: | ||
| + | * **limit**: integer, accepted values between 1 and 1000, default: 100 | ||
| + | * **collection**: | ||
| + | |||
| + | |||
| + | ===== Substructure search ===== | ||
| + | Substructure search currently accepts the following input identifiers: | ||
| + | |||
| + | == Endpoint: == | ||
| + | < | ||
| + | |||
| + | == Example API request: == | ||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | == Request: == | ||
| + | < | ||
| + | POST / | ||
| + | Accept: application/ | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | == Response: == | ||
| + | < | ||
| + | HTTP/1.1 200 OK | ||
| + | Allow: POST, OPTIONS | ||
| + | Content-Encoding: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | Mandatory fields: | ||
| + | |||
| + | * **query**: string, accepted identifiers: | ||
| + | |||
| + | Optional fields: | ||
| + | |||
| + | * **limit**: integer, accepted values between 1 and 1000, default: 100 | ||
| + | * **collection**: | ||
| Line 638: | Line 1116: | ||
| Optional fields: | Optional fields: | ||
| - | * **amount**: Preferred amount per molecule (mg). (default: 1) | + | |
| - | * **min_amount**: Acceptable minimum amount (mg). (default: | + | |
| - | * **target_volume**: | + | * **min_amount**: |
| - | * **target_cc**: | + | * Amount (µmol) based amount fields |
| + | | ||
| + | * **min_amount_umol**: Acceptable minimum amount (µmol). (default: | ||
| + | | ||
| + | | ||
| + | * **target_cc**: | ||
| + | * **extra_amount**: | ||
| + | * **min_extra_amount**: | ||
| * **customer_email**: | * **customer_email**: | ||
| * **delivery_time**: | * **delivery_time**: | ||
| * **purity**: Required minimum purity (%). (default: null) | * **purity**: Required minimum purity (%). (default: null) | ||
| - | * **item_filters**: | + | |
| + | | ||
| + | * **scheme**: If you have access to predefined / pre-negotiated quote request schemes, you can specify here which one you want to use. You have to send the ID of the scheme which will be provided to you after negotiation. A quote query scheme is essentially a template that contains predefined quote query parameters, or even include private parameters that affect quote generation in various ways (e.g.: discounts, predefined custom prices). These parameters can be customized for your use case. The scheme might already contain mandatory fields like delivery_country. In this case you don't have to specify them again, they will be applied from the scheme. Any explicitly specified public parameter during the request will override the one that comes from the specified scheme. | ||
| - | The **amount** or target concentration-volume pair (**target_volume** and **target_cc**) | + | The **amount** or **target_amount_umol** or target concentration-volume pair (**target_volume** and **target_cc**) |
| **item_filters** example: | **item_filters** example: | ||
| It has to be a data structure where keys are mcule IDs you specified in the **mcule_ids** field. If you specify a key that is not an item in the **mcule_ids** list you should get a validation error (400 Bad Request). | It has to be a data structure where keys are mcule IDs you specified in the **mcule_ids** field. If you specify a key that is not an item in the **mcule_ids** list you should get a validation error (400 Bad Request). | ||
| - | Currently | + | Currently supplier |
| < | < | ||
| { | { | ||
| - | " | + | " |
| - | " | + | |
| + | | ||
| + | " | ||
| + | | ||
| + | " | ||
| + | | ||
| } | } | ||
| </ | </ | ||
| Line 709: | Line 1202: | ||
| " | " | ||
| " | " | ||
| - | " | + | " |
| + | " | ||
| " | " | ||
| " | " | ||
| Line 732: | Line 1226: | ||
| </ | </ | ||
| + | Alternative use of the endpoint: | ||
| + | Instead of **mcule_ids** you can specify a list of items in the **items** field. Each item has to be a data structure where the **mcule_id** field is mandatory and the following fields can be specified optionally: | ||
| + | * amount fields: you can set the amount on an item-level by providing the appropriate amount fields (see above) | ||
| + | * **suppliers**: | ||
| + | * **products**: | ||
| + | * **user_ref_id**: | ||
| + | |||
| + | If the amount is provided for an item, it overwrites the globally set amount for that particular item. Note that the global amount must be provided even if it's specified individually for every item. | ||
| + | |||
| + | == Example request: === | ||
| + | < | ||
| + | POST / | ||
| + | Accept: application/ | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | == Example response: === | ||
| + | < | ||
| + | HTTP/1.1 201 CREATED | ||
| + | Allow: GET, POST, HEAD, OPTIONS | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | 15, | ||
| + | 64, | ||
| + | 93 | ||
| + | ], | ||
| + | " | ||
| + | 871069132, | ||
| + | 855381908 | ||
| + | ] | ||
| + | } | ||
| + | }, | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
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| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| ===== Quote Request Status API ===== | ===== Quote Request Status API ===== | ||
| Line 779: | Line 1376: | ||
| " | " | ||
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| + | " | ||
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| Line 956: | Line 1554: | ||
| { | { | ||
| + | " | ||
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| Line 1019: | Line 1620: | ||
| " | " | ||
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| Line 1025: | Line 1628: | ||
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| Line 1036: | Line 1640: | ||
| " | " | ||
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| Line 1055: | Line 1662: | ||
| " | " | ||
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| + | " | ||
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| Line 1061: | Line 1670: | ||
| " | " | ||
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| Line 1073: | Line 1683: | ||
| " | " | ||
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| Line 1079: | Line 1691: | ||
| " | " | ||
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| + | " | ||
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| Line 1091: | Line 1704: | ||
| " | " | ||
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| Line 1097: | Line 1712: | ||
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| Line 1104: | Line 1720: | ||
| } | } | ||
| ], | ], | ||
| - | " | ||
| " | " | ||
| " | " | ||
| Line 1163: | Line 1778: | ||
| " | " | ||
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| + | " | ||
| " | " | ||
| " | " | ||
| Line 1254: | Line 1870: | ||
| Where currency is not specified, it is always USD. | Where currency is not specified, it is always USD. | ||
| + | * **additional_document_notes**: | ||
| + | * **amount_range**: | ||
| + | * **amount_range_display**: | ||
| * **analytical_services_price**: | * **analytical_services_price**: | ||
| * **avg_product_price**: | * **avg_product_price**: | ||
| Line 1277: | Line 1896: | ||
| * **effective_price_display**: | * **effective_price_display**: | ||
| * **price**: effective price | * **price**: effective price | ||
| + | * **product_available_amount**: | ||
| + | * **product_available_amount_display**: | ||
| * **product_mcule_id**: | * **product_mcule_id**: | ||
| * **product**: | * **product**: | ||
| * **product_compound_mcule_id**: | * **product_compound_mcule_id**: | ||
| + | * **product_delivery_time**: | ||
| * **product_price**: | * **product_price**: | ||
| * **product_purity**: | * **product_purity**: | ||
| + | * **product_smiles**: | ||
| * **structure_origin_mcule_id**: | * **structure_origin_mcule_id**: | ||
| * **quote**: The ID of the quote this product level quote data belongs to. | * **quote**: The ID of the quote this product level quote data belongs to. | ||
| - | * **missing_mcule_ids**: | ||
| * **name**: The name of the quote. Quotes created via the API don't have names. | * **name**: The name of the quote. Quotes created via the API don't have names. | ||
| - | * **order_data**: | + | * **order_data**: |
| + | * **billing_address**: | ||
| + | * **billing_city**: | ||
| + | * **billing_company_name**: | ||
| + | * **billing_country**: | ||
| + | * **billing_post_code**: | ||
| + | * **billing_state**: | ||
| + | * **billing_email**: | ||
| + | * **billing_first_name**: | ||
| + | * **billing_last_name**: | ||
| + | * **billing_phone**: | ||
| + | * **billing_same**: | ||
| + | * **billing_vat**: | ||
| + | * **shipping_address**: | ||
| + | * **shipping_city**: | ||
| + | * **shipping_company_name**: | ||
| + | * **shipping_country**: | ||
| + | * **shipping_post_code**: | ||
| + | * **shipping_state**: | ||
| + | * **shipping_email**: | ||
| + | * **shipping_first_name**: | ||
| + | * **shipping_last_name**: | ||
| + | * **shipping_phone**: | ||
| + | * **notes**: notes | ||
| + | * **po_number**: | ||
| + | * **po_file_filename**: | ||
| + | * **po_option**: | ||
| + | * **po_option_display**: | ||
| + | * **created**: | ||
| + | * **updated**: | ||
| + | * **id**: ID of the purchase order data | ||
| * **payment_due_days**: | * **payment_due_days**: | ||
| * **price**: Total price of quote (USD) | * **price**: Total price of quote (USD) | ||
| Line 1319: | Line 1971: | ||
| * **valid_until**: | * **valid_until**: | ||
| | | ||
| + | ==== Quote - Missing structures ==== | ||
| + | |||
| + | You can get the missing structures along with the reason of their exclusion. | ||
| + | |||
| + | < | ||
| + | http https:// | ||
| + | </ | ||
| + | |||
| + | And it will return a similar response to this: | ||
| + | < | ||
| + | { | ||
| + | " | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | }, | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | ] | ||
| + | } | ||
| + | </ | ||
| + | |||
| ==== Download quote as PDF ==== | ==== Download quote as PDF ==== | ||
| Line 1338: | Line 2034: | ||
| http https:// | http https:// | ||
| </ | </ | ||
| + | |||
| + | |||
| + | ===== Quote order ===== | ||
| + | |||
| + | Submit purchase order for a quote via API. | ||
| + | |||
| + | < | ||
| + | http --form POST https:// | ||
| + | </ | ||
| + | |||
| + | == Example request: === | ||
| + | < | ||
| + | POST / | ||
| + | Accept: */* | ||
| + | Accept-Encoding: | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | |||
| + | +-----------------------------------------+ | ||
| + | | NOTE: binary data not shown in terminal | | ||
| + | +-----------------------------------------+ | ||
| + | </ | ||
| + | |||
| + | Please note that in case you submit a file in the API request, you have to use // | ||
| + | |||
| + | If you don't submit a file in the API request, you can use // | ||
| + | |||
| + | < | ||
| + | echo ' | ||
| + | </ | ||
| + | |||
| + | == Example request: === | ||
| + | < | ||
| + | POST / | ||
| + | Accept: application/ | ||
| + | Authorization: | ||
| + | Content-Type: | ||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | == Example response: === | ||
| + | < | ||
| + | HTTP/1.0 201 CREATED | ||
| + | Allow: POST, OPTIONS | ||
| + | Content-Type: | ||
| + | |||
| + | { | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | " | ||
| + | } | ||
| + | </ | ||
| + | |||
| + | |||
| + | Mandatory fields: | ||
| + | * **po_option**: | ||
| + | |||
| + | Optional fields: | ||
| + | * **billing_address**: | ||
| + | * **billing_city**: | ||
| + | * **billing_company_name**: | ||
| + | * **billing_country**: | ||
| + | * **billing_post_code**: | ||
| + | * **billing_state**: | ||
| + | * **billing_email**: | ||
| + | * **billing_first_name**: | ||
| + | * **billing_last_name**: | ||
| + | * **billing_phone**: | ||
| + | * **billing_same**: | ||
| + | * **billing_vat**: | ||
| + | * **shipping_address**: | ||
| + | * **shipping_city**: | ||
| + | * **shipping_company_name**: | ||
| + | * **shipping_country**: | ||
| + | * **shipping_post_code**: | ||
| + | * **shipping_state**: | ||
| + | * **shipping_email**: | ||
| + | * **shipping_first_name**: | ||
| + | * **shipping_last_name**: | ||
| + | * **shipping_phone**: | ||
| + | * **notes**: notes | ||
| + | * **po_number**: | ||
| + | * **po_file**: | ||
| + | |||
| + | The address and contact fields are optional if this information is included in the Purchase Order document or will be provided later to our support team. Although providing the shipping and billing address / contact information here can speed up the ordering process, if you decide to leave them empty, our support team will contact you to reconcile this information. | ||
| + | |||
| + | Subsequent calls to this same endpoint make it possible to update the purchase order information. You can also report incorrect data at order@mcule.com. Please make sure you reference the quote' | ||
| + | |||
| + | |||
| + | ====== Code examples (Python) ====== | ||
| + | |||
| + | We created a public Git repository that contains Python code examples on how to use the Mcule API. These examples supplement the above API documentation and might give you a better understanding on how you can utilize those API endpoints currently. | ||
| + | |||
| + | The repository is available here: | ||
| + | [[https:// | ||
| + | |||
| + | We'll probably extend this repository with new examples later. | ||
| + | |||
api.1567954454.txt.gz · Last modified: 2019/09/08 14:54 by flack