Write code that calls the installed nvMolKit Python API for GPU-accelerated, batched RDKit-style operations - Morgan fingerprints, Tanimoto/cosine similarity, ETKDG conformer embedding, MMFF/UFF optimization, TFD, conformer RMSD, Butina clustering, and substructure search. Use when the user is importing nvmolkit.*, debugging an nvmolkit call, choosing between nvMolKit and RDKit for a batched cheminformatics workflow, or wiring nvMolKit results into a torch/numpy pipeline. Out of scope: building nvMolKit from source.
How to install nvMolKit?
nvidia-bionemo/bionemo-agent-toolkit/nvmolkit
$npx -y skills add nvidia-bionemo/bionemo-agent-toolkit --skill nvMolKitInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/nvidia-bionemo/bionemo-agent-toolkit" --skill "nvidia-bionemo/bionemo-agent-toolkit/nvmolkit"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/nvidia-bionemo/bionemo-agent-toolkit" that are relevant to the current task. Run `npx skills add "https://github.com/nvidia-bionemo/bionemo-agent-toolkit"` and select the relevant skills, then follow their instructions.
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