NodeRDKit Calculate Charges

Manipulator

Calculates Gasteiger charges for all atoms of a molecule. The charges are computed using an iterative procedure presented in J. Gasteiger, M. Marseli: Iterative Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges, Tetrahedron Vol 36 p3219 1980

Input Ports

  1. Port Type: Data
    Input table with RDKit Molecules

Output Ports

  1. Port Type: Data
    Table with calculated Gasteiger charges