Chemistry Query Agent v1.4.0

Overview

Full-stack chemistry toolkit combining PubChem data retrieval with RDKit molecule processing, visualization, analysis, retrosynthesis, and synthesis planning. All outputs are structured JSON for easy downstream chaining. Generates PNG/SVG images on demand.

Key capabilities:

• PubChem compound lookup (info, structure, synthesis refs, similarity search)
• RDKit molecular properties (MW, logP, TPSA, HBD/HBA, rotatable bonds, aromatic rings)
• 2D molecule visualization (PNG/SVG)
• BRICS retrosynthesis with recursive depth control
• Multi-step synthesis route planning
• Forward reaction simulation with SMARTS templates
• Morgan fingerprints and similarity/substructure search
• 21 named reaction templates (Suzuki, Heck, Grignard, Wittig, Diels-Alder, etc.)

Quick Start