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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) |