MolMIM NIM

Generate, sample, embed, and decode small molecules with MolMIM. Use this guide for first-pass hosted/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: generation, sampling, and optimization effects.
• references/validation.md: SMILES/property/artifact checks.
• references/examples.md: compact hosted/local request patterns.

Choose Mode

Ask only when context is unclear:

Hosted NVIDIA API or local Docker NIM?

See references/api.md under Endpoints for the full hosted/local endpoint list.

Mode difference: the hosted API reference exposes /generate; the local container exposes the broader latent-space workflow (/embedding, /hidden, /decode, /sampling, /generate). Do not invent hosted latent endpoints.

Hosted requests use Authorization: Bearer $NGC_API_KEY. Local inference uses no auth header after readiness.

Local Docker

Use shell env first; source repo-root .env only if present. Do not print keys. MolMIM docs use NGC_CLI_API_KEY for the local container; this repo accepts NGC_API_KEY or NVIDIA_API_KEY and maps to NGC_CLI_API_KEY for startup. Mount LOCAL_NIM_CACHE at /home/nvs/.cache/nim.

For the exact startup preflight (the NGC_API_KEY/NVIDIA_API_KEY → NGC_CLI_API_KEY mapping, docker login, and the docker run for nvcr.io/nim/nvidia/molmim:1.0.0), copy the command block in references/api.md under Local Docker verbatim.

Readiness check:

until curl -sf http://localhost:8000/v1/health/ready; do sleep 5; done

Local embedding smoke test after readiness. Local inference uses no Authorization header:

import requests