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NodeNode / Manipulator

pKa

ChemAxon / Infocom JChem Calculator Plugins Protonation Streamable
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Most molecules contain some specific functional groups likely to lose or gain proton(s) under specific circumstances. Each equilibrium between the protonated and deprotonated forms of the molecule can be described with a constant value called pKa. The pKa Plugin calculates the pKa values of the molecule based on its partial charge distribution.

Node details

Input ports
  1. Type: Table
    Data Input
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.
Output ports
  1. Type: Table
    Data Output
    Output table that contains pKa.

Extension

The pKa node is part of this extension:

  1. Go to item

Related workflows & nodes

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