nvmolkit-usage SKILL.md skillA
nvmolkit-usage from nvidia-bionemo/bionemo-agent-toolkit is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add nvidia-bionemo/bionemo-agent-toolkit/nvmolkit-usage@git:20261016.a6eced5Pins git:20261016.a6eced5 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- nvidia-bionemo/bionemo-agent-toolkit
- Path
library-skills/nvmolkit-usage/SKILL.md- Versions recorded
- 2
- Latest version
- git:20261016.a6eced5, committed Oct 16, 2026
- First version recorded
- Aug 25, 2026
- Size
- 19,305 bytes
- Repository stars
- 503
- License
- a license file GitHub does not identify
Use when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# nvMolKit usage ## Purpose GPU-accelerated, batched implementations of common RDKit operations. APIs mirror RDKit where possible but are batch-oriented: they take lists of `rdkit.Chem.Mol` (or lists of fingerprints) and process them in parallel on one or more GPUs. nvMolKit links against RDKit at build time; inputs and outputs are real RDKit `Mol` objects. This skill covers the installed Python API. Building nvMolKit from source is out of scope. ## Where nvMolKit does well Reach for nvMolKit when: - The workload is **a large batch of molecules** processed together (typically thousands or more). - The metric is **throughput / total wall time across the batch**, not per-molecule latency. - The same operation is **repeated identically** across the batch (fingerprinting a library, embedding/minimizing many conformers, bulk pairwise similarity), so the GPU stays saturated. ## Requirements - An NVIDIA GPU with compute capability 7.0 (V100) or higher - A CUDA driver compatible with CUDA 12.6+. - A working `torch` install with CUDA support (nvMolKit returns GPU tensors via `torch`'s CUDA array interface). …
Read the whole file at its exact version.
How to install
mdr add nvidia-bionemo/bionemo-agent-toolkit/nvmolkit-usage@sha256:1d2c77103b922838The line at the top of this page pins the label git:20261016.a6eced5, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_4fr4llgyswpv4sl4)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 2 versions of this file, between Aug 25, 2026 and Oct 16, 2026, about one every 52 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20261016.a6eced5 latest | 2026-10-16 | a6eced5 | 19,305 B | A | view · diff |
| git:20260825.0e67a61 | 2026-08-25 | 0e67a61 | 17,699 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (19305 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
nvidia-bionemo/bionemo-agent-toolkit · 503 stars · license a license file GitHub does not identify · pushed 2026-11-05 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_4fr4llgyswpv4sl4 GET https://markdownregistry.com/api/v1/resolve?ref=nvidia-bionemo/bionemo-agent-toolkit/nvmolkit-usage GET https://markdownregistry.com/api/v1/blob/1d2c77103b922838309404bd7a6536a057cf74a3500c316d7ddf0313772743ec
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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