ChemistryAtlas Code
NVIDIA-BioNeMo/nvMolKit
Chemistry software and utilitiesGitHubsource code
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
Why it is useful: Chemistry software and utilities repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 260 stars, 24 forks, primary language: Cuda.
Citation: GitHub repository: NVIDIA-BioNeMo/nvMolKit