Hi,
I'm trying to get a list of molecules charged in an study table. If I import an SDF file and label the atomic charges of any of the molecules I see 0.000. After that, if I run the "Atomic charges" model of VAMP electrostatics what I get is a new column with the stupid charges, but when I go to label the atomic charges again they are still 0.000. Therefore, the calculated charges have not been added to the structure, so I can't use them to calculate e.g. Jurs polarity descriptors.
I'm trying to get a list of molecules charged in an study table. If I import an SDF file and label the atomic charges of any of the molecules I see 0.000. After that, if I run the "Atomic charges" model of VAMP electrostatics what I get is a new column with the stupid charges, but when I go to label the atomic charges again they are still 0.000. Therefore, the calculated charges have not been added to the structure, so I can't use them to calculate e.g. Jurs polarity descriptors.
