CombinatorixPy: Advancing mixture descriptors for computational chemistry

Rahil Ashtari Mahini, Gerardo M. Casañola-Martín, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor F. Rasulev

Abstract: Highlights•Molecular representation of multi-component materials and polymers.•Simplified structure by modeling materials as mixture systems.•Method applies combinatorial mixing rule, assuming intermolecular interactions in mixture.•Developed Python code to compute Cartesian product for combinatorial mixture descriptor.•Combinatorial descriptors applied in mixture-based QSAR and machine learning models.