3. eQuilibrator Assets

While equilibrator-api contains a large number of compounds drawn from different databases, it is impossible to include every possible compound you may require. In the event you require to use a compound not included in the default data, the equilibrator-assets package provides support to generate custom compounds that can be used directly with the equilibrator-api package. The equilibrator-assets package works by accept a list of either InChI or SMILES molecule structures and attempts to find the compound in the existing data. If there are no hits then a new compound is attempted to be generated and saved to the data, requiring it to be recalled later without further calculations.

3.1. Installation

Make sure you have equilibrator-api installed as detailed in SECTION 1.

Install equilibrator-assets using the same package mananager that you used for equilibrator-api.

pip

x = 1
x

1

conda

conda install -c conda-forge equilibrator-assets