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XLogP

KNIME CDK Integration version 1.5.700.v201907251211 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

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

Output Ports

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 4.1
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