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TopEC is a 3D graph neural network based on a localized 3D descriptor to learn chemical reactions of enzymes from enzyme structures and predict Enzyme Commission (EC) classes.
TopEC is available as a repository on GitHub: https://github.com/IBG4-CBCLab/TopEC
The code is also deposited in researchdata.hhu.de at: https://doi.org/10.25838/d5p-66.
van der Weg, K. et al. Nature communications (2025)
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