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.