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gbyuvd/bioactives-naturals-smiles-molgen

Valid Bioactives and Natural Product SMILES ~2.7M valid SMILES built and curated from ChemBL34 (Zdrazil et al. 2023), COCONUTDB (Sorokina et al. 2021), and Supernatural3 (Gallo et al. 2023) dataset. Curated by: gbyuvd References BibTeX COCONUTDB @article{sorokina2021coconut, title={COCONUT online: Collection of Open Natural Products database}, author={Sorokina, Maria and Merseburger, Peter and Rajan, Kohulan and Yirik, Mehmet Aziz… See the full description on the dataset page: https://huggingface.co/datasets/gbyuvd/bioactives-naturals-smiles-molgen.

sourceHugging Facecc-by-sa-3.0updated 1y agoView on Hugging Face

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