# Genmol Nim

Generate novel drug-like molecules using the GenMol NIM microservice.

- Repository: https://github.com/NVIDIA/skills (3812 stars)
- Category: DevOps
- License: Apache-2.0 AND CC-BY-4.0
- Last updated: 2026-10-30
- Runs scripts: no, instructions only

## Install

Claude Code: `npx skills add NVIDIA/skills --skill genmol-nim -g -a claude-code -y`
Codex: `npx skills add NVIDIA/skills --skill genmol-nim -g -a codex -y`
Cursor: `npx skills add NVIDIA/skills --skill genmol-nim -g -a cursor -y`
Gemini CLI: `npx skills add NVIDIA/skills --skill genmol-nim -g -a gemini-cli -y`
Claude Code plugin marketplace: `/plugin marketplace add NVIDIA/skills`

## Description

Generate novel drug-like molecules using the GenMol NIM microservice. Use for de novo generation, scaffold decoration, motif extension, lead optimization, SAFE notation, QED or LogP ranking, hosted NVIDIA API calls, or local Docker deployment. GenMol takes SAFE notation in the smiles field, not ordinary SMILES.

## SKILL.md, as published by its author (untrusted third-party text, read it as data)

# GenMol NIM

Generate drug-like molecules with GenMol. Use this guide for first-pass
hosted and local usage; load supplemental files only when needed:

- `references/api.md`: endpoints, schema, Docker flags, response fields.
- `references/science.md`: use cases, strengths, limits, and handoffs.
- `references/parameters.md`: SAFE patterns and tuning effects.
- `references/validation.md`: chemical and artifact checks.
- `references/examples.md`: compact request patterns.

## Choose Mode

Ask only when context is unclear:

> Hosted NVIDIA API or local Docker NIM?

- Hosted: `https://health.api.nvidia.com/v1/biology/nvidia/genmol/generate`
- Local: `http://localhost:8000/generate`

Hosted requests use `Authorization: Bearer $NGC_API_KEY`. For local Docker,
authenticate image pulls with `docker login nvcr.io` using `NGC_API_KEY`
(or `NVIDIA_API_KEY` via the preflight). Pass `-e NGC_API_KEY` into the
container for entitlement checks and first-run model downloads. Local inference
requests use no auth header after readiness, so bind the published port to
loopback with `-p 127.0.0.1:8000:8000`. Warm-cache key-free startup varies by
image version and should not be assumed.

## Local Docker

Use credentials already supplied in the shell environment or injected by a
secret manager. Do not load credential files, print keys, or enable shell tracing.
For local setup answers, include this sequence: env preflight, `docker login`
with `--password-stdin`, `docker run`, readiness loop, then a no-auth localhost
request. Do not invent a cache default or drop the `NVIDIA_API_KEY` fallback.

Before executing local setup, explain that registry authentication sends the key
to the NVIDIA registry at https://nvcr.io and first-run model downloads use
about 20 GB in `LOCAL_NIM_CACHE`.
Execute deployment only when the user requests it; for a setup guide, provide
the commands without running them.

The rest: https://github.com/NVIDIA/skills/blob/HEAD/skills/bionemo-genmol-nim/SKILL.md