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--- |
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tags: |
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- chemistry |
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size_categories: |
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- 1B<n<10B |
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configs: |
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- config_name: default |
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data_files: "zinc-druglike-cano.tar.xz" |
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--- |
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Downloaded Nov 25th 2023 from ZINC-20 (https://zinc20.docking.org/). |
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Contains the unique canonicalized SMILES molecules, done with RDKit. |
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Used this filtering criteria in the ZINC-20 tranches: |
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- 2D representation |
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- Standard reaction |
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- Annotated purchasability |
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- Drug-like subset |
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Distribution of tokenized SMILES sequence lengths below, along with the top 15 SMILES tokens (with their frequencies). The following regex string was used |
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to split the SMILES molecule into tokens: (\[[^\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\(|\)|\.|=|#|-|\+|\\|\/|:|~|@|\?|>>?|\*|\$|\%[0-9]{2}|[0-9]) |
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