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

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 convers...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2016-06, Vol.56 (6), p.1105-1111
Main Authors: Sommer, Kai, Friedrich, Nils-Ole, Bietz, Stefan, Hilbig, Matthias, Inhester, Therese, Rarey, Matthias
Format: Article
Language:English
Subjects:
Chemical compounds
Informatics - methods
Information systems
Isomerism
Measurement
Models, Molecular
Molecular Conformation
Protons
Small Molecule Libraries - chemistry
Software
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Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.6b00069