---

name: chemcrow-tools description: A production-grade cheminformatics toolkit for analyzing molecular properties, toxicity, and synthetic accessibility. license: MIT metadata: author: MD BABU MIA version: "2.0.0" compatibility:

• system: Python 3.10+ allowed-tools:
• run_shell_command
• read_file

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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:

Copypython3 Skills/Drug_Discovery/ChemCrow_Tools/chem_tools.py \
    --smiles "CC(=O)OC1=CC=CC=C1C(=O)O" \
    --output aspirin_analysis.json