Data and code for multifunctional organic-semiconductor screening: PubChemQC PCE_SAScore analysis with a chemical-validity gate

High-throughput screening of 17,458 PubChemQC (B3LYP/6-31G*//PM6) molecules with the PCE_SAScore metric. Includes the master dataset, charge-transport/orbital analyses, notebooks, and the reproducible chemical-validity + stability screening pipeline used in the OPV paper. The raw metric surfaces chemically implausible species; a validity gate reduces the viable set to a single stable candidate. Also includes the whole-protein blind-docking (smina) and TD-DFT solvatochromic-shift (ORCA, B3LYP + CAM-B3LYP) pipeline and results used in the companion biosensing paper, which evaluates seven candidates on two independent axes (predicted binding and optical solvatochromic response) and finds that the two readouts select different subsets.