/tools/CGRtools

CGRtools

cimm-kzn/CGRtools

51 stars23 forksPythonAdded February 5, 2026
summary

CGRtools is a Python library designed for the manipulation of molecules and reactions using the Condensed Graph of Reaction (CGR) approach. It supports various operations such as format conversion, molecule standardization, and subgraph searching.

description

CGRs, molecules and reactions manipulation

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