grouper
A software package for creating and manipulating graphs of molecular groups.
A software package for creating and manipulating graphs of molecular groups.
To install this package, run one of the following:
Grouper is a package for working with molecular graphs, breaking them into component subgraphs. This procedure works hand in hand for functional group fragmentation and exhaustive generation of large molecular spaces, useful for ML data-based screening and high-throughput chemical search.
Summary
A software package for creating and manipulating graphs of molecular groups.
Last Updated
Sep 16, 2025 at 20:03
License
MIT
Total Downloads
4.6K
Supported Platforms
GitHub Repository
https://github.com/mosdef-hub/Grouper