Formal Charge and charged formula in same command?

User 21537493dd

26-11-2013 12:55:23

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?

for example

0     C13H10O3

-1     C13H9O3

-2     C13H8O3


I am using the latest version of Marvin Beans (6.1.3) on Linux.

ChemAxon 5fc3e8d7d0

28-11-2013 22:17:06


Yes, it is possible. Use the following command line:

cxcalc -N ih majormicrospecies -H 8.1 molecules.smiles | cxcalc formalcharge formula

Best regards,

User 21537493dd

29-11-2013 05:23:42

Thanks a lot!

Works perfectly!