feat(toolkit): add classification and migration
Implement the standard/non-standard/not-macrolactone classification layer and integrate it into analyzer, fragmenter, and CLI outputs. Port the remaining legacy package capabilities into new visualization and workflow modules, restore batch/statistics/SDF scripts on top of the flat CSV workflow, and update active docs to the new package API.
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@@ -2,9 +2,8 @@ from __future__ import annotations
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import sys
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from macro_lactone_toolkit.cli import main
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from scripts.batch_process import main
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if __name__ == "__main__":
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sys.argv = ["macro-lactone-toolkit", "fragment", *sys.argv[1:]]
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main()
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main(sys.argv[1:])
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