boltz-small-molecule-screen

boltz-small-molecule-screen is a skill for Codex from boltz-bio/boltz-api-skills. It costs 95 tokens per session (2,000 once invoked), scanned B, original, MIT.

A tool for ranking an existing library of molecules against a protein target using Boltz Compute, a service that predicts molecular structures and binding measurements.

In plain words
What is it for?
Preparing molecule libraries and protein targets, running a virtual screen, ranking likely hits, and retrieving structure files and binding-related measurements.
Why use it?
It helps researchers compare many candidate compounds without checking each one manually. It is intended for screening existing molecules, not designing new ones.

Skill for Codex

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

Good fit Preparing molecule libraries and protein targets, running a virtual screen, ranking likely hits, and retrieving structure files and binding-related measurements.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/boltz-bio/boltz-api-skills/boltz-small-molecule-screen
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-screen
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-screen

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

Your own site · 80×15
<a href="https://agentmods.dev/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-screen"><img src="https://agentmods.dev/badge/skills/boltz-bio/boltz-api-skills/boltz-small-molecule-screen.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 95 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 2,000 The whole file, excluding the scripts and references it only reads on demand.
Security scan B 1 finding. 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 $0.00095 $0.02000
Opus 5 $0.00048 $0.01000
Sonnet 5 $0.00019 $0.00400
Haiku 4.5 $0.00010 $0.00200

Measured 3d ago against content hash 6a030eed546b, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-11, from the pricing page.

Security

Grade B, and why

boltz-small-molecule-screen scanned grade B with 1 finding 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 3d 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.

Subtle steeringmediumPrompt injection

Instructions that bias recommendations or shape behaviour without the user noticing.

- Poll interval: `--poll-interval-seconds 30` is a reasonable downloader default. Wall-clock time scales roughly with the number of molecules: under 100 often finishes in a few minutes, 100-1,000 may take several minutes
plugins/boltz-api-cli/skills/boltz-small-molecule-screen/SKILL.md · 76 lines

How it starts

The opening of the file, as written. The whole thing — 76 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 already has candidate molecules.

  1. Normalize the library from raw SMILES, a CSV (auto-detect the SMILES column), .smi, or .txt into the molecules list. Each entry is {smiles, id?}; the optional id is echoed back as external_id on each result.
  2. Normalize the target: one or more protein sequences into target.entities, plus optional pocket_residues (0-based) and/or reference_ligands (SMILES of known binders to help locate the pocket).
  3. Keep default server-side filtering unless the user asks for custom filters — only add molecule_filters on explicit request.
  4. Author the payload YAML or JSON, run estimate-cost, show the USD cost, wait for explicit confirmation.
  5. start to submit (synchronous). Capture the ID.
  6. Launch download-results through the runtime's long-running or non-blocking command facility — it polls, paginates list-results, downloads every per-hit structure, 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.
  7. When done, rank from <output-root>/<run-name>/results/index.jsonl. Sort by binding_confidence for hit discovery or optimization_score for lead optimization; these are parallel intents, not a fallback hierarchy. Report the top 5-10 hits with smiles, the chosen ranking metric, key confidence metrics, and structure path. Each result also carries a free adme block (solubility, permeability, lipophilicity) — include it for developability triage when the user cares about ADME, or when a top hit looks risky. Read references/results.md for output layout, metrics, ADME, and filtered-input accounting.

Read the full file on GitHub · 76 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. 3d ago Changed · +5 lines · +20 tokens per session scan A → B 6a030eed546b
  2. 12d ago First seen · 71 lines · 75 tokens per session scan A 1ab925850247

Subscribe to this mod's changes

boltz-small-molecule-screen is a skill published in the GitHub repository boltz-bio/boltz-api-skills (4 stars, last pushed 4d ago), licensed MIT. It adds 95 tokens to every session and 2,000 once invoked, about $0.0005 per session on Opus 5. A static security scan graded it B with 1 finding (subtle steering). No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

Related

Other skills, from other repositories

instrument-data-to-allotrope

Convert laboratory instrument output files (PDF, CSV, Excel, TXT) to Allotrope Simple Model (ASM) JSON format or flattened 2D CSV. Use this skill when scientists need to standardize instrument data for LIMS systems, data lakes, or downstream analysis. Supports auto-detection of instrument types. Outputs include full…

anthropics/knowledge-work-plugins · 123 tokens

exploratory-data-analysis

Perform bounded, local exploratory analysis of explicitly supported scientific files. Use for redacted CSV/TSV/JSON profiles; optional NumPy, HDF5, FASTA/FASTQ, and basic image metadata inspection; missingness/leakage audits; outlier and transformation sensitivity; and rigorous EDA report scaffolds. Other domain…

K-Dense-AI/scientific-agent-skills · 83 tokens

matlab

Build, review, migrate, and safely plan MATLAB or GNU Octave numerical workflows, including arrays, tabular/time data, tests, projects, graphics, MAT files, and explicit Python interoperability.

K-Dense-AI/scientific-agent-skills · 42 tokens

phylogenetics

Build and analyze phylogenetic trees using MAFFT (multiple alignment), IQ-TREE 2 (maximum likelihood), and FastTree (fast NJ/ML). Visualize with ETE3 or FigTree. For evolutionary analysis, microbial genomics, viral phylodynamics, protein family analysis, and molecular clock studies.

K-Dense-AI/scientific-agent-skills · 68 tokens

research-engineer

An uncompromising Academic Research Engineer. Operates with absolute scientific rigor, objective criticism, and zero flair. Focuses on theoretical correctness, formal verification, and optimal implementation across any required technology.

davila7/claude-code-templates · 43 tokens

mapping-to-snomed

Maps clinical concept spans extracted by OpenMed to SNOMED CT concepts through a USER-SUPPLIED terminology server (the user's own Ontoserver, Snowstorm, or UMLS/UTS), never a bundled vocabulary. Use when the user wants to code findings, disorders, procedures, body structures, or substances to SNOMED CT, run an ECL…

maziyarpanahi/openmed · 205 tokens