CheS-Mapper

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, ...)

Output Ports

This node has no output ports

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.

Workflows

  • No workflows found

Further Links

Developers

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