nvmolkit-usage SKILL.md skillA
nvmolkit-usage from nvidia/skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add nvidia/skills/nvmolkit-usage@git:20260923.6c055ebPins git:20260923.6c055eb in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- nvidia/skills
- Path
skills/bionemo-nvmolkit-usage/SKILL.md- Versions recorded
- 1
- Latest version
- git:20260923.6c055eb, committed Sep 23, 2026
- Size
- 19,285 bytes
- Repository stars
- 3,871
- License
- Apache-2.0
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/skills/nvmolkit-usage@sha256:27e015c38168e049The line at the top of this page pins the label git:20260923.6c055eb, 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_g4yos26cvjoiodfx)
4 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 1 version of this file, committed on Sep 23, 2026.
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 (19285 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/skills · 3,871 stars · license Apache-2.0 · pushed 2026-11-05 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_g4yos26cvjoiodfx GET https://markdownregistry.com/api/v1/resolve?ref=nvidia/skills/nvmolkit-usage GET https://markdownregistry.com/api/v1/blob/27e015c38168e049afda9ca69537f30270d4e1fe4fea31077b2d74c5b54698b6
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.