yqj01/SimNMR-PubChem
SimNMR-PubChem Database 🧬 Overview The SimNMR-PubChem Database provides a comprehensive collection of 106 million molecules from PubChem, each paired with corresponding simulated NMR spectra. The dataset has been carefully preprocessed and optimized for NMR spectral analysis, molecular structure elucidation, and machine learning applications in computational chemistry. 📁 Dataset Structure The database is organized into two main components:… See the full description on the dataset page: https://huggingface.co/datasets/yqj01/SimNMR-PubChem.
| Author / organization | yqj01 |
|---|---|
| License (as declared) | mit |
| Downloads | 6.4K (as reported by Hugging Face) |
| Likes | 5 |
| Created | 26 August 2025 |
| Last updated at source | 3 September 2025 |
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- 17 Oct 2026 Description: SimNMR-PubChem Database 🧬 Overview The SimNMR-PubChem Database provides a comprehensive collection of 106 million molecules from PubChem, each paired with corresponding simulated NMR spectra. The dataset has been carefully preprocessed and → SimNMR-PubChem Database 🧬 Overview The SimNMR-PubChem Database provides a comprehensive collection of 106 million molecules from PubChem, each paired with corresponding simulated NMR spectra. The dataset has been carefully preprocessed and
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Silytics shows public metadata from Hugging Face and links to the original. Information may be incomplete or out of date. Last refreshed 18 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.