RDKit Calculate Charges


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. Type: Data Input table with RDKit Molecules

Output Ports

  1. Type: Data Table with calculated Gasteiger charges

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Community Nodes > RDKit > Calculators

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