CRUSH - Cleavage Rules Using SMIRKS Heuristics: An Enhanced Molecular Fragmentation Algorithm

Published February 17, 2026 | Version 1

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1. Center for Research and Advanced Studies of the National Polytechnic Institute
2. Universidad Nacional Autónoma de México
3. AstraZeneca R&D Gothenburg
4. University of Bonn

Data and code availability

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Name	Size	Download all
All_datasets.zip md5:3cce6c1c83973bc4a31985a9ec22c7cc	1.6 GB	Preview Download
CRUSH_SMIRKS_Rules.txt md5:9584dbe50ad42934d71c0656c77e53b8	2.8 kB	Preview Download
CRUSH_UMAP_5_5_Parallel_Multiprocess.py md5:68ebf4700b7628928b40441c2e0a85ca	26.7 kB	Download
CRUSH_UMAP_5_6_Parallel_Multiprocess_MACCS.py md5:442bdb790d282dedf36e370cb883a5dd	25.5 kB	Download
environment.yml md5:bb1ac9c0b80b048c8c3719644075b037	196 Bytes	Download
Example_dataset.csv md5:f2612a13f2eb93c650eadbd835ee0cea	479 Bytes	Preview Download

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Zenodo

License: MIT License

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