Script_im

Scripts supporting 'Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway' Org. Chem. Front., 2022,9, 3730-3738, DOI https://doi.org/10.1039/D2QO00354F

Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3

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Filter_diversity_incl_label_generation_and_selection.ipynb

• The label generation and selection process have been integrated into the same script
• Take a xyz file + dihedral angle of interests and return the selected conformers as a list (numerical index from the conformation searching output file)
• Examples have been included

conformation_label_generation.ipynb

• Take a xyz file + dihedral angle of interests and return the conformation labels of the conformers in the file as a data frame
• Two Examples have been included

Selection_remove_repetitive_structures.ipynb

• Take a dataframe that contains the conformation label and ΔG‡ value of the conformers and return a list of selected conformers (as numerical index – inherit from the conformation searching output file)
• An Example has been included

gjf_generation.ipynb

• The output from ‘Filter_diversity_incl_label_generation_and_selection’ can be directly used as the input for generating the gjf
• The naming of the gjf file is controlled by ‘by_num’: by_num = ‘no’ -- filename given in the xyz file + a user-specified suffix (input as a string) by_num = ‘yes’ or other string -- filename of the xyz file + a number (the index of the conformer in the xyz file)
• Two examples have been included