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Tell us what you want to do. We'll recommend the tools, models, agents, and setup you need.

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What do you want to do?

Analyze Molecules

Structures, descriptors and chemical information.

Search Literature

Find and summarize chemistry literature.

Predict Properties

Molecular property prediction workflows.

Plan Synthesis

Retrosynthesis and reaction planning.

Protein & Drug Research

Proteins, ligands and drug discovery.

Chemical Data

Clean, normalize and enrich datasets.

Materials Research

Explore materials records and calculated properties.

Build a Chemistry Assistant

Give your AI client chemistry capabilities.

Run AI Locally

Build a local chemistry AI environment.

Selected goal: Analyze Molecules

Recommended stacks · Analyze Molecules

Environment: Any Level: Any Budget: Any Data preference: Any
Official

Chemistry Research with Claude + PubChem

Resolve chemical names to PubChem identifiers and retrieve traceable compound properties from Claude Desktop through a locally installed PubChem MCP server.

PubChem MCP (cyanheads) + PubChem PUG REST

Analyze Molecules

Level: Intermediate Cost: Mixed Privacy: Cloud ~30 min

Claude Desktop

View Setup →
Official

Molecular Analysis with Claude + RDKit MCP

Connect Claude Desktop to a local RDKit MCP server to calculate molecular formula, molecular weights, TPSA and Crippen descriptors from SMILES, with reproducible setup and acceptance checks.

RDKit MCP Server (TandemAI) + RDKit

Analyze Molecules

Level: Intermediate Cost: Mixed Privacy: Cloud ~30 min

Claude Desktop · Python

View Setup →