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Refractivity

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

The Refractivity Plugin is able to calculate molar refractivity. This descriptor is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions. Our calculation is based on the atomic method proposed by Viswanadhan et al.

Options

Type
Sets the type of the calculation.
  • Increments: displays the increments given by atoms.
  • Refractivity: calculates the value of the molar refractivity.
Increments of hydrogens
Displays the increments given by hydrogens.
Structure column
The structure column.

Input Ports

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

Output Ports

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Output table that contains refractivity.

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Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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