molecular_property_prediction
Molecular property prediction involves predicting chemical, physical, or biological properties of molecules from their structure. TorchDrug provides comprehensive support for both classification and regression tasks on molecular graphs.
- 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.
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Install (Claude Code)
mkdir -p .claude/skills/molecular-property-prediction && curl -fsSL https://doutorai.pt/data/lib/skills__molecular-property-prediction.md -o .claude/skills/molecular-property-prediction/SKILL.mdPaste this command into the terminal, in your project folder, and the component installs automatically.
Content
# Molecular Property Prediction
## Overview
Molecular property prediction involves predicting chemical, physical, or biological properties of molecules from their structure. TorchDrug provides comprehensive support for both classification and regression tasks on molecular graphs.
## Available Datasets
### Drug Discovery Datasets
**Classification Tasks:**
- **BACE** (1,513 molecules): Binary classification for β-secretase inhibition
- **BBBP** (2,039 molecules): Blood-brain barrier penetration prediction
- **HIV** (41,127 molecules): Ability to inhibit HIV replication
- **Tox21** (7,831 mo
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