API

Accessing Reaction DataSets through the API

Current usage

The URL for Chemistry API requests is

https://www.quantemoldb.com/reactions/api/

Requests are made using the GET protocol; an API key must be provided as the argument to the key parameter.

(1) Chemistry reactions in Q-VT compatible format: pass the ID of a Chemistry to the chemistry_id parameter, for example:

https://www.quantemoldb.com/reactions/api/?key=XXXX-XXXX-XXXX-XXXX&chemistry_id=4

(where XXXX-XXXX-XXXX-XXXX should be replaced by a valid API key).

Details of the currently-supported output format are given in the documentation for the reactions API.

By default, where a reaction has a cross section dataset, this is returned in preference to the set of Arrhenius parameters fitted to it. To return only Arrhenius parameters, use the no_xsecs=true option. To return all datasets associated with a Chemistry, use all_datasets=true.

(2) [Currently for internal use only] To return a JSON file of metadata for all the Chemistries in the QDB database, pass get_chemistry_metadata=true as a GET parameter:

https://www.quantemoldb.com/reactions/api/?key=XXXX-XXXX-XXXX-XXXX&get_chemistry_metadata=true

The JSON object returned has the Chemistry IDs as unique names (keys) and a further object of metadata for each value. The metadata object comprises of name/value pairs for the following Chemistry properties:

• id: the same as the key to this object;
• name;
• description: a short string describing the Chemistry;
• number_of_datasets: the number of reactions in the Chemistry;
• rating: the quality rating assigned to the Chemistry.