/tools/nvMolKit

nvMolKit

NVIDIA-Digital-Bio/nvMolKit

GitHub
cheminformaticstoolsmall-moleculeprotein
227 stars17 forksCudaAdded February 5, 2026
summary

nvMolKit is a GPU-accelerated library that facilitates key computational chemistry tasks, including molecular similarity assessments and conformer generation. It is optimized for performance on NVIDIA GPUs, making it suitable for various molecular modeling applications.

description

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

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