Cheminformatics with Invariom String NotationBreznikar, Rok (Avtor) Urbič, Tomaž (Mentor) Dittrich, Birger (Komentor) molecular file formatsconformer generationquantum chemistryIn this work we gathered reliable 3D information of solid-state structures to provide this information for, in principle, any molecule. The source of this information was a large database of experimental 3D structures, mostly determined using single-crystal X-ray diffraction (SC-XRD). A subset of these structures was also optimised via semiempirical quantum mechanical structure optimisation to get reliable information for hydrogen positions. 3D structure analysis was done by expanding the idea of invarioms and incorporating it in a program called BAERLAUCH via C/C++ code development. The result is a string notation capable of capturing 3D structure of a molecule. 20252025-01-06 09:35:09Magistrsko delo/naloga166287sl