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Lorentz Jäntschi

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#graph neural networks Dataset Open access Sep 2026

SMPI Dataset: Molecular Descriptors and SMILES for 33,715 Organic Molecules (smpi-nog33715mols2)

This dataset contains structural molecular property indices (SMPI) calculated for a benchmark collection of 33,715 organic molecules. The dataset is provided as a tab-separated text file (smpi-nog33715mols2.txt) designed for chemoinformatics analysis, quantitative structure-activity/property relationship (QSAR/QSPR) mo...

Lorentz Jäntschi, Alexandra Farcaș · 0 citations
#graph neural networks Dataset Open access Sep 2026

SMPI Dataset: Molecular Descriptors and SMILES for 33,715 Organic Molecules (smpi-nog33715mols2)

This dataset contains structural molecular property indices (SMPI) calculated for a benchmark collection of 33,715 organic molecules. The dataset is provided as a tab-separated text file (smpi-nog33715mols2.txt) designed for chemoinformatics analysis, quantitative structure-activity/property relationship (QSAR/QSPR) mo...

Lorentz Jäntschi, Alexandra Farcaș · 0 citations

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