retrosynthesis

Retrosynthesis is the process of planning synthetic routes from target molecules back to commercially available starting materials. TorchDrug provides tools for learning-based retrosynthesis prediction, breaking down the complex task into…

Skills
Scientific
0

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

Install the skill (command above).
In Claude Code, describe what you need - the skill turns on by itself when the context fits.
No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/retrosynthesis && curl -fsSL https://doutorai.pt/data/lib/skills__retrosynthesis.md -o .claude/skills/retrosynthesis/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

# Retrosynthesis

## Overview

Retrosynthesis is the process of planning synthetic routes from target molecules back to commercially available starting materials. TorchDrug provides tools for learning-based retrosynthesis prediction, breaking down the complex task into manageable subtasks.

## Available Datasets

### USPTO-50K

The standard benchmark dataset for retrosynthesis derived from US patent literature.

**Statistics:**
- 50,017 reaction examples
- Single-step reactions
- Filtered for quality and canonicalization
- Contains atom mapping for reaction center identification

**Reaction Ty

- 🔒 Full content on the Pro plan (€7.99/month) -

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