UNICON: A Powerful and Easy-to-Use Compound Library Converter

The accurate handling of different chemical file formatsand the consistent conversion between them play important roles for calculations in complex cheminformaticsworkflows. Working with different cheminformatictools often makes the conversion between file formatsa mandatory step. Such a conversion might become a difficult task in cases where the information content substantially differs. This paper describes UNICON, an easy-to-use software tool for this task. The functionality of UNICONranges from file conversion between standard formats SDF, MOL2, SMILES, PDB, and PDBx/mmCIF via the generation of 2D structure coordinates and 3D structures to the enumeration of tautomeric forms, protonation states, and conformer ensembles. For this purpose, UNICONbundles the key elements of the previously described NAOMI library in a single, easy-to-use command line tool.