The Calculate Molecular Properties protocol can be used to calculate large sets of properties for all the input molecules, including computation of Semiempirical QM Properties using VAMP.

For example, if you have selected ‘Mulliken_Charges_VAMP’, the atomic charges derived from the Mulliken method will be reported in the Data table of the output .sd file.

However, the atomic charges of each molecule will be listed all in one cell in the Molecule tab of the Data table.

It may be more desirable to have the calculated atomic charges listed in the Atom tab of the Data table. The attached DiscoveryScript example illustrates using a short script to copy the list of atomic charges from the Molecule tab to the Atom tab.