Scripts supporting 'Selective Functionalisation of 5-Methylcytosine by Organic Photoredox Catalysis' M. M. Simpson, C. C. Lam, J. M. Goodman, S. Balasubramanian, Angew. Chem. Int. Ed. 2023, 62, e202304756. (https://doi.org/10.1002/anie.202304756)
Processing macromodel conformational searching output files with the alignmol function from RDkit
- Download the files in this folder and make sure that they are in the same directory
- open the 'CSearch_process.ipynb' file with jupyter notebook (python 3) or equivalent. Run all the cells in the script.