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README.md
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### 🧪 Dataset Summary
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The **Curated Chemical Structures & Properties** dataset is a foundational resource for cheminformatics and AI-driven drug discovery. It provides highly standardized molecular representations (Canonical and Isometric SMILES, InChI, InChIKey) alongside computed physicochemical properties and ClassyFire taxonomic classifications.
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### 💻 Quick Start & MCP Integration
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Integrate chemical structure search into your LLM workflows using our **Chemical Structure MCP Tool** on GitHub.
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```python
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from datasets import load_dataset
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size_categories:
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- 1K<n<10K
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🧪 Dataset Summary
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The Curated Chemical Structures & Properties dataset is a 5,000-compound resource for cheminformatics and AI-driven drug discovery. It provides standardized molecular representations (Canonical SMILES, Isometric SMILES, InChI, InChIKey) alongside computed physicochemical properties and hierarchical ClassyFire taxonomic classifications.
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Ideal for training molecular generative models, predicting ADMET properties, or building structure-activity relationship (SAR) models.
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🚀 Key Features
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Standardized Representations: Includes canonical_smiles, isometric_smiles, and inchi_key for robust molecular matching.
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Rich Physicochemical Features: Pre-computed properties including Molecular Weight (mwt), LogP (xlogp3), Hydrogen Bond Donors (hbd), and Acceptors (hba).
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Deep Taxonomic Classification: Hierarchical ClassyFire annotations (Kingdom, Superclass, Class, Direct Parent) for chemical space analysis.
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💻 Quick Start & MCP Integration
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Integrate chemical structure search into your LLM workflows using our Chemical Structure MCP Tool on GitHub.
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```python
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from datasets import load_dataset
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