Each of the 605 unique acceptors and 214 unique donors underwent geometry optimization, first with force field geometry optimization with UFF 68 or MMFF94 with Open Babel using conformer sampling and further optimization with GFN2-xTB . To obtain the input descriptors, sTD-DFT-xTB (up to 5 eV) and xTB were performed. RDKit 72 and custom descriptors were also calculated, with a detailed description of each descriptor in ESI Note S1. A CSV file was created containing the descriptors for each donor/acceptor pair, to be used as input for various ML models.