mlmm - ML/MM toolkit for enzyme reaction analysis
mlmm-toolkit sits in PulseGate's Data science & ML workbench category. It focuses on facilitating ML/MM and QM/MM enzyme reaction analysis for computational chemistry research. mlmm-toolkit is an open-source project aimed at computational chemists. The project is open source (GPL-3.0). It runs on the web and the command line, and it can be self-hosted.
Behind mlmm-toolkit is t-0hmura, and the product first shipped in 2025. The project is developed in the open on GitHub with 17 stars and 168 commits in the last 90 days. Across PulseGate's embedding index, mlmm-toolkit has few near neighbours, marking it as relatively distinct. Among its 5 catalogued features are enzyme reaction analysis, ML/MM support, and QM/MM integration.
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