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nvMolKit

  • Description

    is a CUDA-backed Python library for accelerating common RDKit molecular operations through batch-oriented GPU processing. The library provides GPU-accelerated Morgan fingerprints, molecular similarity calculations, ETKDG conformer generation, and MMFF geometry relaxation while maintaining compatibility with RDKit's API. It returns asynchronous GPU results that can be converted to PyTorch tensors or NumPy arrays, and supports multi-GPU processing for computationally intensive operations.

  • Usage

    To list all executables provided by nvMolKit, run: $ sbgrid-list nvmolkit Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install nvmolkit Copy to clipboard Available operating systems: Linux 64
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