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Fingerprint

Alvascience alvaDesc Plugin version 1.0.22 by Alvascience Srl

This node can be used to calculate fingerprints of given molecule (please refer to Molecule Reader node). It needs a valid version of alvaDesc in order to work.

Options

alvaDesc (CLI) file path
Enter alvaDesc (CLI) file
Molecule table column
Enter the column containing the molecule
Molecule file format
Enter the corresponding format (SMILES, MDL (MOL and SDF) and SYBYL (MOL2)) for the Molecule file or try the 'Automatic detection' feature.

Fingerprint

Fingerprint
Please refer to alvaDesc documentation

Atom Options

Atom Options
Please refer to alvaDesc documentation

Input Ports

Icon
Table containing molecules in SMILES, MDL or SYBYL format

Output Ports

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Table containing the calculated fingerprints.

Views

Log
Log content

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Alvascience alvaDesc from the following update site:

KNIME 4.3

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Developers

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