Published February 7, 2024
| Version v1
Dataset
Open
NPClassifier predictions of COCONUT compounds
Authors/Creators
-
1.
Wageningen University & Research
- 2. Friedrich-Schiller-Universität Jena
Description
Class predictions as returned by NPClassifier of COCONUT compounds.
Used NPClassifier between 2024.01.03~2024.01.15. Used COCONUT version 2022.01.01
References:
- Kim, H. W. et al. NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products. J. Nat. Prod. 84, 2795–2807 (2021). 10.1021/acs.jnatprod.1c00399
- Sorokina, M., Merseburger, P., Rajan, K., Yirik, M. A. & Steinbeck, C. COCONUT online: Collection of Open Natural Products database. J. Cheminformatics 13, 2 (2021). https://doi.org/10.1186/s13321-020-00478-9
Files
coconut_predictions.zip
Files
(60.8 MB)
| Name | Size | Download all |
|---|---|---|
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md5:01c4b8bbd44a6e2e97a985119005560f
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49.6 MB | Download |
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md5:daa3d9d19a1b923500bb3bb142495901
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11.3 MB | Preview Download |
Additional details
Software
- Programming language
- Python
References
- 10.5281/zenodo.10629838
- 10.1021/acs.jnatprod.1c00399
- 10.1186/s13321-020-00478-9