Charge

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

Output Ports

  1. Type: Data
    Output table that contains charge.

Extension

This node is part of the extension

ChemAxon/Infocom JChem Extensions Feature

v4.0.0

Short Link

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