In-Silico mechanistic analysis of adsorption of Iodinated Contrast Media agents on Graphene surface

We include: File (a): the input files for the 24 Iodinated Contrast Media agents involved in this study (in Mol2 file format) as well as the monolayer graphene structure (in CIF file format). File (b): Herein, for the QSAR analysis with our model optimization and model identification criteria we have added a Python code (Jupiter Notebook file in .ipynb file format). The guidelines mentioned in the markdowns of the Python code.