retrosynthesis-planning
CommunityExpert-in-the-loop retrosynthetic planning.
AuthorPharMolix
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Automates the planning of retrosynthetic routes for complex molecules, combining expert oversight with automated disconnection tools to accelerate discovery and ensure feasibility.
Core Features & Use Cases
- AND/OR tree search: manage AND (reactions) and OR (molecules) nodes to explore multiple pathways with backpropagation of solvable leaves.
- Vendor-centric validation: integrates automated checks for commercial availability of building blocks to prune infeasible branches early.
- Extensible workflow: supports RDKit-based checks, code-generated heuristics, and on-demand script execution to refine routes.
- Use Case: In drug discovery, quickly generate synthetic routes for a new target and verify each fragment's purchasability before experimental work.
Quick Start
Provide a target molecule SMILES to begin, and I will initialize the planning workspace and start exploring retrosynthetic routes.
Dependency Matrix
Required Modules
rdkitrequestsaizynthfinder
Components
scriptsreferencesassets
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: retrosynthesis-planning Download link: https://github.com/PharMolix/OpenBioMed/archive/main.zip#retrosynthesis-planning Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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