I am trying to calculate, for a number of SMILES, the minimal and maximal projection area and have then outputted to a file (such as csv or txt etc). For example I want a file containing the SMILES, Min Projection Area, Max Projection Area.
Is there a way to do this? I have only be able to calculate them one by one and would like a more automated way to do it for multiple SMILES and have them outputted to a file.
Any help would be greatly appreciated!