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- Updated import paths for sequence extraction from PDB files. - Added a new PDB standard ID to the domain detection loop. - Refactored the domain detection and file upload functions to improve clarity and maintainability. - Introduced new performance metrics and visualization capabilities in the evaluation scripts. - Added support for BLAST identities in evaluation and model training. - Enhanced README with installation instructions and usage examples. - Introduced new data cleaning and preparation scripts for better data handling. - Added new performance metrics plotting functions for domain type classifiers. - Included new PDF and PNG files for performance metrics visualization. This commit improves the overall structure and usability of the EnzymeExplorer project, making it easier to extend and maintain.
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Description
This PR combines the backend implementation and
easy_predict.pyscript (for quick local start including structure) from the halo branch with the public-facing main branch with updated name, README, notebooks & several bugfixes.Additional fixes
easy_predict.pyscriptsetup_env.shscriptBreaking changes & notes
detect-precursor-synthasesineasy_script.pyfrom a flag (default False) to a boolean with default True. (changes how the script is called)enzymeexplorerinstead ofterpeneminerin paths.