boltz-small-molecule-design

boltz-small-molecule-design is a skill for Codex from boltz-bio/boltz-api-skills. It costs 45 tokens per session (1,887 once invoked), scanned A, original, MIT.

A tool for designing new small-molecule binders, also called ligands, for a protein target. It returns ranked candidate SMILES strings—a text format for describing chemical structures—and predicted complex structures.

In plain words
What is it for?
Use it to propose new ligands or drug-like hits for a protein target, optionally with binding-pocket guidance and chemical constraints.
Why use it?
It is for creating new chemical candidates when you do not already have a compound library to screen. It helps turn a target and optional pocket guidance into ranked designs.

Skill for Codex

Written for Codex: agents/openai.yaml present. Also seen: positional $N argument.

Good fit Use it to propose new ligands or drug-like hits for a protein target, optionally with binding-pocket guidance and chemical constraints.

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Install with agentmods
npx agentmods add skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design
Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add boltz-bio/boltz-api-skills --skill boltz-small-molecule-design
Clone the repo
git clone --depth 1 https://github.com/boltz-bio/boltz-api-skills

Made for: Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for boltz-small-molecule-design

README.md
[![agentmods](https://agentmods.dev/badge/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design/github.svg)](https://agentmods.dev/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design)
Your own site
<a href="https://agentmods.dev/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design"><img src="https://agentmods.dev/badge/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

agentmods 80×15 button for boltz-small-molecule-design

Your own site · 80×15
<a href="https://agentmods.dev/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design"><img src="https://agentmods.dev/badge/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-design.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 45 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 1,887 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00045 $0.01887
Opus 5 $0.00023 $0.00944
Sonnet 5 $0.00009 $0.00377
Haiku 4.5 $0.00005 $0.00189

Measured 4d ago against content hash 1628673c1ee4, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-11, from the pricing page.

Security

Grade A, and why

boltz-small-molecule-design scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 4d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

plugins/boltz-api-cli/skills/boltz-small-molecule-design/SKILL.md · 77 lines

How it starts

The opening of the file, as written. The whole thing — 77 lines — stays where its author put it; the contents beside it link to each section on GitHub.

Workflow

If boltz-api is missing from PATH, use boltz-cli-setup for install/update guidance before retrying. If a command reports missing or expired authentication, use boltz-cli-setup to start boltz-api auth login --device-code before retrying; do not ask permission first. If the agent host sandbox blocks boltz-api install/auth/API calls, use boltz-cli-setup to request the host sandbox bypass/escalation needed for user-wide CLI install, browser login, credential storage, temp files, or API access before retrying.

Use this skill when the user wants de novo small-molecule binders (no existing library).

  1. Normalize the target: one or more protein sequences into target.entities, plus optional pocket_residues (0-based) and/or reference_ligands (known binders to help locate the pocket).
  2. Pick num_molecules — valid range 10 to 1,000,000 (server rejects outside it). If the user says fewer than 10, explain the floor and propose 10.
  3. Only add chemical_space (e.g. "enamine_real") if the user explicitly wants generation restricted to synthesizable molecules within that library.
  4. Supported optional features include chemical_space and molecule_filters; only add them on explicit request. Read references/api.md for exact shapes and filter options.
  5. Author the payload YAML or JSON, run estimate-cost, show the USD cost, wait for explicit confirmation. Cost is a flat $0.025 per molecule (size-independent); still quote estimated_cost_usd from the response as the authoritative total.
  6. start to submit (synchronous). Capture the ID.
  7. Launch download-results through the runtime's long-running or non-blocking command facility; it polls, paginates, downloads per-hit structures, and exits when terminal. Use the mechanism the runtime documents; consult boltz-cli-setup if unsure. After launching the downloader, always report the job ID, run name, and output directory. If the runtime can schedule follow-up checks, schedule a download-status check and state the cadence; otherwise include the download-status command.
  8. Rank hits from <output-root>/<run-name>/results/index.jsonl by binding_confidence for hit discovery or optimization_score for lead optimization. Each generated molecule also carries a free adme block (solubility, permeability, lipophilicity) — surface it for developability triage when the user cares about ADME, or when a top hit looks risky. Read references/results.md for output layout and metric details.

Read the full file on GitHub · 77 lines

Files

What ships with it

3 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 4d ago Changed · +10 lines · -29 tokens per session 1628673c1ee4
  2. 12d ago First seen · 67 lines · 74 tokens per session scan A fe4b6830df84

Subscribe to this mod's changes

boltz-small-molecule-design is a skill published in the GitHub repository boltz-bio/boltz-api-skills (4 stars, last pushed 4d ago), licensed MIT. It adds 45 tokens to every session and 1,887 once invoked, about $0.0002 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

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