Local cache
Overview
This branch adds support for a local compound cache, building on work did for generating new compounds from SMILES that was recently modified and added to equilibrator_assets by @elad.noor. A new file, local_cache.py, was added that contains a local_cache class, which provides an interface to the cache. Additionally, generate_compound.py was slightly modified to allow lookup in a local cache.
Examples are given in the local_cache.ipynb, highlighting the various features added.
Key Features
- A local cache that is derived from the default equilibrator/cache quilt package. The cache is a .sqlite file exported from the quilt package, allowing users to specify local cache locations. The cache can have new compounds added and persists between runs.
- Functionality to add compounds to the local cache in bulk from a .csv file. By providing an ID, compounds are also registered into the coco namespace for use in reaction text parsing.
- Functionality to directly query the local cache with a single smiles or a list of smiles to obtain the corresponding Compound objects. New compounds will be added to the local cache.