license:mit size_categories:n<1K format:csv modality:text library:datasets library:pandas library:mlcroissant library:polars region:us infinite-dataset-hub synthetic
---
license: mit
tags:
- infinite-dataset-hub
- synthetic
---

# ChemicalStructureClassifier

tags: classification, chemical informatics, molecular design

_Note: This is an AI-generated dataset so its content may be inaccurate or false_

**Dataset Description:**

The 'ChemicalStructureClassifier' dataset is designed to facilitate the task of molecular structure classification, with a focus on identifying various types of chemical compounds based on their structure and properties. The dataset is structured to include features extracted from molecular informatics and supports applications in drug discovery, materials science, and chemical informatics.


**CSV Content Preview:**

```

smiles_id,smiles,label

1,CC(=O)Oc1ccccc1C(=O)O,Aldehyde

2,CC(C)CC(=O)O,Ester

3,C1=CC=C(C=C1)C2=NN(C(=O)N2)C3=CC=CC=C3,Imidazole

4,CC(C)N(C)C,Pyridine

5,CC(C)C1=CC=C(C=C1)C(=O)O,Aromatic Carboxylic Acid

```

**Source of the data:**

The dataset was generated using the [Infinite Dataset Hub](https://huggingface.co/spaces/infinite-dataset-hub/infinite-dataset-hub) and microsoft/Phi-3-mini-4k-instruct using the query '':

- **Dataset Generation Page**: https://huggingface.co/spaces/infinite-dataset-hub/infinite-dataset-hub?q=&dataset=ChemicalStructureClassifier&tags=classification,+chemical+informatics,+molecular+design
- **Model**: https://huggingface.co/microsoft/Phi-3-mini-4k-instruct
- **More Datasets**: https://huggingface.co/datasets?other=infinite-dataset-hub
