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Local compound cache zenodo

Kevin Shebek requested to merge KShebek/equilibrator-assets:local_compound_cache_zenodo into master

Updated local_compound_cache.py to use zenodo and adding extra features to local_compound_cache.py and generate_compounds.py

All changes were tested on MacOS and Windows 10.

Specifics:

  1. local_compound_cache.py removed all traces of quilt and now uses default zenodo cache.
  2. Added feature to prioritize selection of training data from search results. If no result was in training data, return lowest internal id compound.
  3. Added feature that allows for the specification of how many inchi key blocks are used when searching for an existing compound. Allows for use of either only the connectivity (first block) or both the first and second. Defaults to using two blocks. Example shown in local_cache.ipynb.
  4. Added InChI support to get_compounds (only SMILES was implemented before).

Also updated local_cache.ipynb to incorporate and highlight these changes.

Edited by Kevin Shebek

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