| --- |
| license: cc-by-4.0 |
| task_categories: |
| - feature-extraction |
| language: |
| - en |
| tags: |
| - chemistry |
| - drug-discovery |
| - cheminformatics |
| - smiles |
| - molecular-generation |
| pretty_name: Curated Chemical Structures & Properties |
| size_categories: |
| - 1M<n<10M |
| --- |
| |
| ⚗️ **Dataset Summary** |
|
|
| A large-scale chemical structure database with 1 million compounds, providing standardized cheminformatics identifiers and taxonomic classification. Designed for structure-based drug discovery, similarity search, and chemical space analysis. |
|
|
| **🚀 Key Features** |
|
|
| - **Standard Identifiers:** Every record includes InChI, InChIKey, and molecular formula; isomeric SMILES present for 99.8% of records. |
| - **Multiple Name Forms:** JChem-generated names (97%), IUPAC names (22%), and compound names where available. |
| - **ClassyFire Taxonomy:** Hierarchical chemical classification for ~11% of records, enabling class-level filtering. |
| - **Patent Linkage:** `patent_count` connects compounds to their IP landscape. |
|
|
| **💻 Quick Start** |
|
|
| ```python |
| from datasets import load_dataset |
| |
| dataset = load_dataset("your-org/chemical-structures", split="train") |
| print(dataset[0]["inchi_key"]) |
| # Output: 'AAACIFUGYABHIU-UHFFFAOYSA-M' |
| print(dataset[0]["isometric_smiles"]) |
| # Output: '[O-][Cl](=O)(=O)=O.[I-][Pt++]12[NH2]CC[NH]1CC[NH2]2' |
| print(dataset[0]["mol_formula"]) |
| # Output: 'C4H13ClIN3O4Pt' |
| ``` |
|
|
| ## 🔗 Resources |
| - **Developer Portal**: [open.patsnap.com](https://open.patsnap.com) |
| - **PatSnap Life Sciences**: [patsnap.com/solutions/life-sciences](https://www.patsnap.com/solutions/life-sciences/) |
| - **GitHub**: [github.com/patsnap](https://github.com/patsnap) |
