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


RDKit Mol column
The input column with RDKit Molecules.
New column name
The name of the new column, which will contain the calculation results.

Input Ports

Input table with RDKit Molecules

Output Ports

Table with calculated Gasteiger charges


This node has no views


  • No workflows found

Further Links


You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.