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CheS-Mapper

CheS-Mapper-Node extension for KNIME Workbench version 2.2.200.qualifier by Martin Gütlein

Starts the CheS-Mapper application (see http://ches-mapper.org), a 3D-viewer for chemical datasets with small compounds. It can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects.

Input Ports

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Input table containing chemical structure information and properties (e.g. SDF-File, csv-File with smiles or inchi column, ...)

Views

Start CheS-Mapper 3D-Viewer directly
Starts CheS-Mapper visualization directly, using all features in the dataset for 3D-embedding (clustering is disabled).
Start CheS-Mapper Wizard
Starts CheS-Mapper Wizard first. The user can configure the visualization, e.g. skip features from the 3D-embedding, or enable clustering.

Best Friends (Incoming)

Installation

To use this node in KNIME, install CheS-Mapper-Node extension for KNIME Workbench from the following update site:

KNIME 4.2

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

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Developers

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