Polymers (QSPR)

Repeat-unit QSPR

Tg (K), density (g/cm3) and Hildebrand solubility parameter from RDKit fragment counts, calibrated on a 23-polymer reference set (Van Krevelen / Bicerano style). Screening-grade approximations, never measurements.

Blend miscibility

Flory-Huggins chi from the solubility-parameter difference, a RED-style distance (chi/chi_crit), and a MISCIBLE / UCST-LIKE / IMMISCIBLE verdict. The mixing rule is COMPUTED; the phase verdict is PREDICTED. blend_screen ranks up to 12 candidates.

Copolymers

Fox-equation Tg and linear solubility-parameter mixing vs composition.