NVIDIA-BioNeMo/nvMolKit

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

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nvmolkit-usage

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NVIDIA-BioNeMo/nvMolKit

Skill Claude CodeCodex

Use when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.

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