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

作者：Sommer Kai; Friedrich Nils Ole; Bietz Stefan; Hilbig Matthias; Inhester Therese; Rarey Matthias^*

来源：Journal of Chemical Information and Modeling, 2016, 56(6): 1105-1111.

DOI：10.1021/acs.jcim.6b00069

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.

• 出版日期2016-6
• 单位上海生物信息技术研究中心