PoseBusters

关于

This unofficial MCP server provides an API wrapper around PoseBusters, a command-line tool designed to assess the physical and chemical plausibility of molecular docking poses. It enables validation of ligand-protein structures through a simple web interface or HTTP requests, delivering structured JSON responses compliant with the Model Context Protocol. This makes it ideal for seamless integration into AI-driven workflows, UI panels, and automated pipelines, allowing users to easily submit molecular files and receive comprehensive validation results.

主要功能

• Performs optional redocking validation by comparing predicted ligand poses to crystal ligands.
• Offers a fully MCP-compatible API, discoverable and usable within AI-driven workflows and UIs.
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• Leverages the PoseBusters `bust` CLI internally for comprehensive plausibility, chemical validity, and geometry checks.
• Supports molecular file uploads for ligands (.sdf) and proteins (.pdb) via web interface or HTTP POST requests.
• Provides structured JSON responses that adhere to the Model Context Protocol (MCP) for easy integration.

使用案例

• Integrate directly into MCP-compatible clients such as VSCode with Hugging Face MCP or Claude for seamless interaction.
• Submit molecular files (.sdf, .pdb) to receive detailed, structured pose validation results for analysis or further processing.
• Automate the validation of ligand-protein structures within AI-driven workflows and programmatic pipelines.