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@@ -14,18 +14,28 @@ pretty_name: Curated Chemical Structures & Properties
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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 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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- This dataset is 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**: Features 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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  size_categories:
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  - 1K<n<10K
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  ---
 
 
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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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+
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+ 🚀 Key Features
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+
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+
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+ Standardized Representations: Includes canonical_smiles, isometric_smiles, and inchi_key for robust molecular matching.
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+
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+
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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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+
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+
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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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+
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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