TopEC

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.

Copyright:
— van der Weg, K., Merdivan, E., Piraud, M. et al. Nat Commun 16, 2737 (2025).

van der Weg, K. et al. Nature communications (2025)

Last Modified: 21.03.2025