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--- |
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tags: |
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- chemistry |
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size_categories: |
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- 1M<n<10M |
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configs: |
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- config_name: default |
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data_files: allmolgen.tar.xz |
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--- |
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Downloaded using PyTDC (https://tdcommons.ai/). |
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Contains the unique canonicalized SMILES molecules from MOSES, ZINC-250K, and ChEMBL-29, done with RDKit. |
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Distribution of tokenized SMILES sequence lengths below. 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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<img src="violin_allmolgen_cano.png" width=50% height=50%> |
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Included in the .csv (after extracting the .tar.xz file) is a column "smi_len". |
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If using the same SMILES tokenization regex string as above, you can simply filter using the values in this column ("smi_len"). |
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I'd recommend post-processing since clearly a majority of the sequences are of a much shorter length than the highest, which is above 1400 (using my regex string). |
