NodeCharge

Manipulator

The partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivity and pharmacophore pattern. The Charge Plugin is able to compute the partial charge value of each atom. Total charge is calculated from sigma and pi charge components, and any of these three charge values can be displayed.

Input Ports

  1. Port Type: Data
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

  1. Port Type: Data
    Output table that contains charge.