cxcalc command line

User 73d6cebede

23-11-2015 03:12:15

Hi,I used cxcalc to calculate the atomic charge,but from the result I don't know the atomic charge corresponding with the atomic numbers.How could I get the output files with the atomic numbers as shown below.


ChemAxon d51151248d

23-11-2015 10:33:08


Thanks for this question. Currently it is not possible to export the atomic number with the calculated partial charge in cxcalc. The partial charges appear in the atom order of the molecule during import.

Thank you for your understanding.