A reproducible benchmark for evaluating molecular property prediction under random and scaffold splits.
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May 3, 2026 - Python
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cheminformatics-qsar-rdkit
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Easily read your in silico results by converting SDF files to CSV
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Updated
Aug 5, 2026 - Python
Convert your CSV files to SDF on the go.
cheminformatics cheminformatics-and-compchem cheminformatics- cheminformatics-qsar-rdkit cheminformatics-drug-discovery
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Aug 5, 2026 - Python
Molecule Standardization and Filtering Pipeline
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Aug 5, 2026 - Jupyter Notebook
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