CheS-Mapper is a 3D-viewer for small molecule datasets (see http://ches-mapper.org). It supports clustering and 3D-embbeding based on the compound features (compounds with similar feature values will be located close to each other). It has been published here: Gütlein, Karwath and Kramer (2012).
About the node
The CheS-Mapper KNIME node is a pure visualization node. The input has to contain chemical structure information and/or properties (e.g. from an SDF-file, CSV-file with SMILES or InCHI column).
Two different views are available:
- 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.
An Example on how to use the CheS-Mapper Node can be found at the CheS-Mapper wiki pages.
The source code can be accessed at https://anonymous:email@example.com/svn/nodes4knime/trunk/org.chesmapper.
The CheS-Mapper extension is released under GPLv3.
Please send an e-mail if you have any sorts of questions, feedback, etc.: Martin Gütlein, firstname.lastname@example.org