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H Bond Donor/Acceptor

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

The Hydrogen Bond Donor-Acceptor Plugin calculates atomic hydrogen bond donor and acceptor inclination. Atomic data and overall hydrogen bond donor and acceptor multiplicity are displayed for the input molecule (or its microspecies at a given pH).

Options

Type
Defined the type of calculations (donor or acceptor).
Exclude sulfur atoms from acceptors
If set, sulphur atoms in the acceptors are excluded.
Exclude halogens from acceptors
If set, halogen atoms in the acceptors are excluded.
Display major microspecies
The structure of the major form at the given pH is displayed.
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 H bond donor/acceptor.

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Workflows

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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