This site uses cookies. Please read our terms and conditions for more information.
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;