CUDA-backed python library for accelerating common RDKit molecular operations
Project description
nvMolKit is a CUDA-backed Python library that accelerates common RDKit molecular operations. It links against RDKit and operates on standard RDKit molecular representations.
nvMolKit mirrors RDKit's APIs but exposes batch-oriented variants so many molecules can be processed in parallel on the GPU. Operations that do not modify structures return asynchronous GPU results that can be converted to PyTorch tensors or NumPy arrays; APIs that modify molecules apply changes in place, consistent with RDKit.
An NVIDIA GPU with compute capability 7.0 (Volta) or newer and a Linux environment with CUDA 12 are required. For installation options, API reference, and examples, see the project documentation.
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