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XLogP

KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

Prediction of logP based on the atom-type method called XLogP, for details of the methodology see
Wang, R., Fu, Y., and Lai, L. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621.

Options

Molecule column
Select the column containing the molecular structure.

Input Ports

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Table containing molecular structure based on which the logP shall be computed.

Output Ports

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As input but with one additional column containing the XLogP value.

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Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install KNIME-CDK from the following update site:

KNIME 4.3

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

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