title: UNICON: A Powerful and Easy-to-Use Compound Library Converter.
abstract: The accurate handling of different chemical file formats and the consistent conversion between them play important roles for calculations in complex cheminformatics workflows. Working with different cheminformatic tools often makes the conversion between file formats a 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 UNICON ranges 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, UNICON bundles the key elements of the previously described NAOMI library in a single, easy-to-use command line tool.
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Kai
authors.initials: K
authors.lastname: Sommer
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Nils-Ole
authors.initials: NO
authors.lastname: Friedrich
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Bietz
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Hilbig
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Therese
authors.initials: T
authors.lastname: Inhester
authors.affiliation: Center for Bioinformatics, Research Group for Computational Molecular Design, University of Hamburg , Bundesstraße 43, 20146 Hamburg, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Rarey
mesh_terms: D048088:Informatics / Q000379:methods*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D011522:Protons; D054852:Small Molecule Libraries / Q000737:chemistry*; D012984:Software
chemical_list: D011522:Protons; D054852:Small Molecule Libraries