cell2mol: encoding chemistry to interpret crystallographic data

Abstract The creation and maintenance of crystallographic data repositories is one the greatest data-related achievements in chemistry. Platforms such as Cambridge Structural Database host what likely most diverse collection synthesizable molecules. If properly mined, they could be basis for large-scale exploration new regions chemical space using quantum chemistry (QC). Yet, it currently challenging to retrieve all necessary information QC codes based exclusively on available structural data, especially transition metal complexes. To overcome this limitation, we present cell2mol , a software that interprets retrieves connectivity total charge molecules, including oxidation state (OS) atoms. We demonstrate outperforms other popular methods at assigning OS, while offering comprehensive interpretation unit cell. code made available, well reliable QC-ready databases totaling 31k complexes 13k ligands contain incomparable diversity.