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Chem ML/AI/Datasets
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10 февраля 2026 г.
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Digitized dataset of aqueous dissociation constants🔥 https://chemrxiv.org/doi/full/10.26434/chemrxiv-2026-6khcw In this work, we release the IUPAC Digitized pKa Dataset, a digital version of a critically-assessed collection of data compiled up to 1970. The dataset includes metadata such as temperature, measurement method, assessed reliability of data, and chemical identifiers such as SMILES and InChI strings. The dataset spans 24,222 entries across 10,564 unique molecules, making it the largest FAIR open-source dataset publicly available for aqueous pKa data. Herein, we detail the data digitization and checking process, and assess the informational space spanned by the data. Download dataset: https://doi.org/10.5281/zenodo.7236452 ChemRxiv #dataset
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Digitized dataset of aqueous dissociation constants🔥 https: — @chem_ml | PostSniper