five

all Cyclic features of neutral closed shell molecules of ChEMBL and ZINC

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DataCite Commons2025-05-01 更新2024-08-26 收录
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https://figshare.com/articles/dataset/all_Cyclic_features_of_neutral_closed_shell_molecules_of_ChEMBL_and_ZINC/22102289/1
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2 SMILES lists with all the cyclic features as detected by the following program : https://github.com/BenoitDamota/gcf <br> gcf1 includes the 11013 generic cyclic features of the neutral closed shell substances of ChEMBL25 as downloaded in September 2019. After converting the SMILES to a RDKit molecular graph object, the stereochemical information is removed. Then, only non-radical neutral compounds were retained whose SMILES writing does not contain formal charges. <br> The second list gcf2 include the 15431 generic cyclic features from the ZINC20 compounds. ZINC is larger than ChEMBL and is based on commercially available compounds and not restricted to bioactive molecules. It encompass in proportion more inorganic and organometallic compounds than ChEMBL. We have used the already prepared version ZINC20-ML by Artem Cherkasov and Francesco Gentile with all the 1,006,651,037 ZINC20 molecules as of early March 2021. ZINC20-ML is available at https://files.docking.org/zinc20-ML/. Again, this set has been filtered with the same procedure. <br>
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figshare
创建时间:
2023-02-15
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