evo-molecule-similarity

evo-molecule-similarity is a skill for Claude Code, Codex from OpenLAIR/OpenSkill. It costs 0 tokens per session (561 once invoked), scanned A, original, Apache-2.0.

A chemical similarity tool that reads molecule names from a PDF and compares their molecular structures. It converts names to chemical structures, measures similarity, and returns the closest matches.

In plain words
What is it for?
Use it to find the top similar chemicals in a PDF molecule collection.
Why use it?
It avoids manually comparing a large list of chemicals. It gives a ranked list based on a standard structure-similarity measure.

Skill for Claude CodeCodex

Written for no agent in particular: nothing here depends on one.

Good fit Use it to find the top similar chemicals in a PDF molecule collection.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/openlair/openskill/evo-molecule-similarity
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 OpenLAIR/OpenSkill --skill evo-molecule-similarity
Clone the repo
git clone --depth 1 https://github.com/OpenLAIR/OpenSkill

Made for: Claude Code, 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 evo-molecule-similarity

README.md
[![agentmods](https://agentmods.dev/badge/skills/openlair/openskill/evo-molecule-similarity/github.svg)](https://agentmods.dev/skills/openlair/openskill/evo-molecule-similarity)
Your own site
<a href="https://agentmods.dev/skills/openlair/openskill/evo-molecule-similarity"><img src="https://agentmods.dev/badge/skills/openlair/openskill/evo-molecule-similarity/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 evo-molecule-similarity

Your own site · 80×15
<a href="https://agentmods.dev/skills/openlair/openskill/evo-molecule-similarity"><img src="https://agentmods.dev/badge/skills/openlair/openskill/evo-molecule-similarity.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 0 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 561 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 $0.00000 $0.00561
Opus 5 $0.00000 $0.00280
Sonnet 5 $0.00000 $0.00112
Haiku 4.5 $0.00000 $0.00056

Measured today against content hash dc23a1a74a1d, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-11, from the pricing page.

Security

Grade A, and why

evo-molecule-similarity 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 today.

The scan reads SKILL.md. This mod also ships 1 executable file (scripts/utils.py), listed below but not scanned — reading those needs a real analyzer, not pattern matching.

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.

tasks-evolved/find-topk-similiar-chemicals/environment/skills/evo-molecule-similarity/SKILL.md · 67 lines

How it starts

The opening of the file, as written. The whole thing — 67 lines — stays where its author put it; the contents beside it link to each section on GitHub.

evo-molecule-similarity

Description

Find top-k similar chemicals from a PDF molecule pool using Morgan fingerprints with Tanimoto similarity. Converts chemical names to SMILES via PubChemPy, computes Morgan fingerprints (radius=2, chirality=True), and ranks by Tanimoto similarity with alphabetical tie-breaking.

Key Concepts

  • PDF Extraction: Uses pdfplumber to extract chemical names (one per line)
  • Name-to-SMILES: Uses PubChemPy (external resource, no manual mapping)
  • Morgan Fingerprints: radius=2, useChirality=True, default 2048 bits
  • Tanimoto Similarity: Standard similarity metric for molecular fingerprints
  • Sorting: Descending by similarity, alphabetical for ties

Dependencies

  • pdfplumber (PDF text extraction)
  • pubchempy (chemical name to SMILES conversion)
  • rdkit (fingerprints and similarity)

Usage

import sys
sys.path.insert(0, '/app/environment/skills/evo-molecule-similarity/scripts')
from utils import (
    topk_tanimoto_similarity_molecules,
    extract_molecule_names,
    name_to_smiles,
    smiles_to_fingerprint,
    compute_tanimoto_similarity
)

# Main function - find top k similar molecules
results = topk_tanimoto_similarity_molecules(
    target_molecule_name='Aspirin',
    molecule_pool_filepath='/root/molecules.pdf',
    top_k=5
)
print(results)
# ['Acetylsalicylic acid', 'Aspirin', 'Methyl 2-acetoxybenzoate', ...]

Function Reference

topk_tanimoto_similarity_molecules(target_molecule_name, molecule_pool_filepath, top_k) -> list

Main entry point. Returns list of top-k molecule names sorted by descending Tanimoto similarity, alphabetical for ties.

extract_molecule_names(filepath) -> list

Extract chemical names from PDF file (one per line).

name_to_smiles(name) -> str or None

Convert chemical name to canonical SMILES via PubChemPy.

smiles_to_fingerprint(smiles) -> fingerprint or None

Convert SMILES to Morgan fingerprint (radius=2, chirality=True).

compute_tanimoto_similarity(fp1, fp2) -> float

Compute Tanimoto similarity between two fingerprints.

Read the full file on GitHub · 67 lines

Files

What ships with it

1 file 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. today First seen · 67 lines · 0 tokens per session scan A dc23a1a74a1d

Subscribe to this mod's changes

evo-molecule-similarity is a skill published in the GitHub repository OpenLAIR/OpenSkill (88 stars, last pushed yesterday), licensed Apache-2.0. It costs nothing until one of its globs matches a file; then it loads 561 tokens. 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 2026-09-11.

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