# Chemcrow Tools

> A production-grade cheminformatics toolkit for analyzing molecular properties, toxicity, and synthetic accessibility.

- Skill: `majiayu000/chemcrow-tools-2` (Agent Skill, multi-file: 2 files)
- Install (CLI): `npx skillmds add majiayu000/chemcrow-tools-2`
- Raw SKILL.md: https://api.skillmd.com/api/skills/majiayu000/chemcrow-tools-2/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Web & Frontend
- License: MIT
- Author: majiayu000 (https://skillmd.com/u/majiayu000)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/majiayu000/chemcrow-tools-2

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# ChemCrow Tools

**ChemCrow Tools** provides a comprehensive suite of functions for drug discovery agents. It wraps RDKit (with safe fallbacks) to calculate properties, check Lipinski rules, and screen for toxicity.

## When to Use This Skill

*   When evaluating a candidate molecule for drug-likeness (Lipinski Rule of 5).
*   To check for toxic substructures (PAINS, Ames mutagenicity alerts).
*   To calculate molecular weight, LogP, and TPSA.
*   To estimate synthetic accessibility (SA Score).

## Core Capabilities

1.  **Property Calculation**: MolWt, LogP, TPSA, QED.
2.  **Safety Screening**: Detects toxicophores and PAINS.
3.  **Synthesizability**: Estimates how hard a molecule is to make.

## Workflow

1.  **Input**: Provide a valid SMILES string.
2.  **Analyze**: The tool runs a battery of RDKit descriptors and SMARTS pattern matching.
3.  **Output**: Returns a JSON report with properties and a recommendation.

## Example Usage

**User**: "Analyze the safety and properties of Aspirin."

**Agent Action**:
```bash
python3 Skills/Drug_Discovery/ChemCrow_Tools/chem_tools.py \
    --smiles "CC(=O)OC1=CC=CC=C1C(=O)O" \
    --output aspirin_analysis.json
```