/tools/fragmentation_algorithm_paper
fragmentation_algorithm_paper
simonmb/fragmentation_algorithm_paper
35 stars9 forksPythonAdded February 5, 2026
summary
This repository contains algorithms for automatically fragmenting molecules into specified molecular subunits, such as functional groups. It aims to enhance the understanding and manipulation of molecular structures in computational chemistry.
description
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
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