PROGRAMMING LIBRARY FOR CHEMISTRY AND CHEMINFORMATICS
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OEChem TK is a programming library for chemistry and cheminformatics that is fast and flexible. OEChem TK has many simple yet powerful functions that handle the details of working with small molecules, as well as an expanding number of functions for dealing with proteins. High-level functions provide simplicity while low-level functions provide flexibility.
The OEChem TK also includes two sub-libraries designed to handle macromolecules (OEBio) and grids (OEGrid).
After several failed attempts with open source software, I resorted to a commercial solution. The best tool I found for parsing XYZ files and assigning bond orders was the OEChem toolkit from OpenEye Scientific Software. Using OEChem, I could parse the XYZ files and correctly assign bond orders. - Pat Walters, Practical Cheminformatics
