The Tanimoto score used for rediscovery is computed using RDKit based on ECFP4 circular fingerprints, following Brown et al. . The first excitation energy and associated oscillator strength is computed using the semiempirical sTDA-xTB method based on an MMFF94 optimized geometry. The geometry is chosen by generating and energy-minimizing twenty random conformations using RDKit and choosing the geometry with the lowest energy.