1---2name: chematagent-drug-discovery3description: Chemical Lab Agent4license: MIT5---67<!--8# COPYRIGHT NOTICE9# This file is part of the "Universal Biomedical Skills" project.10# Copyright (c) 2026 MD BABU MIA, PhD <md.babu.mia@mssm.edu>11# All Rights Reserved.12#13# This code is proprietary and confidential.14# Unauthorized copying of this file, via any medium is strictly prohibited.15#16# Provenance: Authenticated by MD BABU MIA1718-->192021# CheMatAgent2223A two-tiered agent system with access to 137 Python-wrapped chemical tools for drug discovery and materials science.2425## When to Use2627* **Molecule Design**: Generating novel structures with specific properties.28* **Property Prediction**: Estimating solubility, toxicity, and bioactivity.29* **Synthesis Planning**: Designing retro-synthetic routes.3031## Core Capabilities32331. **Tool Orchestration**: Manages a library of 137 chemical tools.342. **Multi-Scale Modeling**: Bridges quantum mechanics and molecular dynamics.353. **Lab Automation**: Generates instructions for robotic synthesis platforms.3637## Workflow38391. **Goal**: Define target property (e.g., "LogP < 5").402. **Design**: Generate candidates.413. **Filter**: Use property prediction tools.424. **Plan**: Output synthesis recipe.4344## Example Usage4546**User**: "Design a molecule similar to Aspirin but with higher solubility."4748**Agent Action**:49```bash50python -m chematagent.design --scaffold "Aspirin" --objective "maximize solubility"51```525354<!-- AUTHOR_SIGNATURE: 9a7f3c2e-MD-BABU-MIA-2026-MSSM-SECURE -->
Run npx skillmds@latest add fridrichmethod/chematagent-drug-discovery in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.
Chemical Lab Agent It is listed under Product & Planning on SkillMD.
This skill has not completed SkillMD's automated safety review yet. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.
This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.
Yes. Installing skills from SkillMD is free. This skill is licensed under MIT.
FridrichMethod (@fridrichmethod) published this skill. Their other Agent Skills are listed on their SkillMD profile.