tools to perform group contribution (GC) identification, given the SMILES of a compound
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Updated
Oct 26, 2026 - Julia
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group-contribution
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A repository for "Fairer Benchmark of Group Contribution and Machine Learning Models for Property Prediction: A New Data Splitting Strategy"
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Jul 28, 2025 - Python
Structure-derived pure-component properties for atmospheric organic aerosol: vapour pressures and boiling points by group contribution
python chemistry aerosol rdkit thermo atmospheric-chemistry group-contribution vapour-pressure boiling-point
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Nov 10, 2026 - Python
Compare the results from eQuilibrator (component contribution) or group contribution methods with experimental results from nucleoside phosphorolysis
experimental comparison open-science theoretical science-ideas group-contribution component-contribution nucleoside-phosphorolysis
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Updated
Nov 9, 2026
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