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PKS Enumerator is a cheminformatics tool to generate virtual chemical libraries of macrocycles or macrolides. The innovation of our enumeration approach relies on its ability to create extremely large and diverse chemical libraries by manipulating and constraining key structural parameters of the enumerated compounds, such as the type, number, a…
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README.md
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README.md

Following are the libraries and packages used in the software: python, version = 3.6.3 rdkit, version = 2017.09.3 tkinter, version = 8.6 PIL, version = 4.2.1

To run the program, simply run LibraryGenerator.py. It should prompt the user-friendly GUI for you to manage the inputs and generate the desired library.

If you find this program useful, please cite the paper at https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0307-6.

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