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RDKit Calculate Charges

Community NodesRDKitCalculatorsStreamable
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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

Node details

Input ports
  1. Type: Table
    Input table with RDKit Molecules
    Input table with RDKit Molecules
Output ports
  1. Type: Table
    Result table
    Table with calculated Gasteiger charges

Extension

The RDKit Calculate Charges node is part of this extension:

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Related workflows & nodes

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