Hi, I am trying to calculate protonation of a list of compounds from .mol files.
I have the following command with works perfectly:
cxcalc -N ih majormicrospecies -H 7.3 compound.mol | cxcalc formalcharge formula
and the output is:
1, -2, compound formula (id, formal charge and formula respectively).
The problem is the input file for multiple .mol file. I have over 100 compounds in a directory. How can i read and calculate each file by providing the directory name as input? so i get a list of output file as follows:
1, -2, compound formula (id, formal charge and formula respectively)
2, 0, compound formula
3, 1, compound formula
Many thanks in advance.