mqcomplab/bitbirch
BitBIRCH clustering algorithm
This tool helps computational chemists and cheminformaticians efficiently organize extremely large collections of molecules. You input a vast molecular library, and it groups similar molecules together, allowing you to quickly identify distinct chemical families and representative structures within your dataset. This is ideal for researchers managing and analyzing massive chemical compound databases.
122 stars.
Use this if you need to quickly cluster and categorize a huge library of molecules based on their structural similarity.
Not ideal if you are looking for the absolute latest, most memory-efficient, and API-compatible version of this algorithm, as the 'bblean' project might be more suitable.
Stars
122
Forks
31
Language
Python
License
LGPL-3.0
Category
Last pushed
Oct 21, 2025
Commits (30d)
0
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