Improve library files creation #146
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@florian-huber Question: Is adding rdkit to the extras requirements in setup.py a good option? Instead of the standard requirements? RDKit is only needed for calculating the tanimoto scores. |
This was referenced Sep 23, 2022
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The structure of the LibraryFilesCreator class was not very intuitive. This pull request solves that
Changes:
Define all parameters in init, instead of in functions.
Use loaded Tanimoto scores as input for create_sqlite_file, instead of giving the pickled file name.
Added calculate Tanimoto scores
To do:
Add explanation to readme.
Add filtering of metadata + ion mode to LibraryFilesCreator (currently still in notebooks)