I am calculating the formal charge in different pH environments for long list of compounds for which I am using mol files.
I am using for these the command: cxcalc -N i formalcharge -H 8.1 mycompound.mol
This gives me the charge of the compound at given compound, however, I would like to display the charged formula (the deducted hydrogens) in the output along with the charge. Is that possible with the cxcalc tool?
I am using the latest version of Marvin Beans (6.1.3) on Linux.