[HTML][HTML] CombinatorixPy: Advancing mixture descriptors for computational chemistry

RA Mahini, G Casanola-Martin, S Szwiec, SA Ludwig… - SoftwareX, 2025 - Elsevier
Abstract Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine
learning approach to predict chemical and physical properties of pure compounds; however …