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grouper

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A software package for creating and manipulating graphs of molecular groups.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::grouper

Usage Tracking

0.0.3
1 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

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

macOS-arm64
macOS-64
linux-64