H Bond Donor/Acceptor

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

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

Output Ports

: Output table that contains H bond donor/acceptor.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.4

A zipped version of the software site can be downloaded here.

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-12-06

Last update: 2024-12-17

Tags: Streamable

KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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