nvMolKit (NVIDIA BioNeMo, 2025)
github.com/nvidia-bionemo/nvmolkitHigh-performance, GPU-accelerated library for key computational chemistry tasks including molecular similarity, conformer generation, and geometry relaxation, designed to accelerate drug-discovery and molecular-modeling workflows (264+ stars, Apache 2.0)
Sourced from
- GitHub — github.com/nvidia-bionemo/nvmolkit
- Awesome AI for Science — github.com/nvidia-bionemo/nvmolkit
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