cactus

LLM agent that leverages cheminformatics tools to answer chemistry questions with informed tool use.

Connects to: RDKit · Python · BSD-3-Clause 52★

Use it with an AI agent

Loadbay is an MCP server, so an agent can search the catalog and find this harness:

claude mcp add --transport http loadbay https://loadbay.xyz/api/mcp

• Source: https://github.com/pnnl/cactus
• This harness as JSON: /api/harnesses/cactus-chem
• Agent setup: /setup.md
• Browse all 370+ harnesses on Loadbay