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

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• 作者：Kai Sommer ; Nils-Ole Friedrich ; Stefan Bietz ; Matthias Hilbig ; Therese Inhester ; Matthias Rarey
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2016
• 出版时间：June 27, 2016
• 年：2016
• 卷：56
• 期：6
• 页码：1105-1111
• 全文大小：354K
• 年卷期：0
• ISSN：1549-960X

文摘

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.