KNIME workflow environment

JChem Marvin KNIME extensions are also available [22]. The modules allow researchers to handle chemical structure data using ChemAxon s software tools such as Marvin, JChem and Standardizer within the open-source KNIME workflow environment. The KNIME platform provides a modular environment to visually create data flows, analyse and build predictive models. The JChem Extensions contain some nodes that are free of charge for general use. These nodes are called Marvin Family Nodes which include a set of nodes for structure conversion, Marvin Sketch , Marvin View and Marvin Space which offer sophisticated rendering capabilities for chemical structures. 

The Simplified Molecular Input Line Entry System (SMILES) strings ofthe structures in the data set were canonicalized, the charges were standardized, the additional fragments and salts were removed, and duplicate or invalid structures were identified and removed using the KNIME workflow environment [29]. Further data quality control was performed by the Eli Lilly AD ME group. 

The KNIME Workbench After accepting the path of the workspace, KNIME opens the KNIME workbench. The KNIME workbench includes a workflow editor where the user can create the workflows. The KNIME workbench was developed as an Eclipse Plug-in and many of its features are inherited from the Eclipse environment. The KNIME Workbench consists of a top menu, a tool bar and a few panels. Panels can be closed and moved arotmd (Figs. 9.5 and 9.6). 

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