Schrödinger extension for KNIME Workbench version 188.8.131.52011110821 by Schrödinger
This node takes in structures in Maestro, Sdf and Mol2 formats and outputs the properties for the CTs, Atoms, and Bonds into three different output tables. This node also adds output properties to provide the relationships between CTs and its atoms and bonds. The CT has a property in the first column "ct-id" which starts at 1 and is incremented for every CT. The atoms and bonds also have a column "ct-id" that refers to the CT each item belongs. Since the atom and bond index in the Maestro format has no name, we simply set these properties to "atom-id" and "bond-id" respectively. By default, this node outputs all information from the CTs, Atoms, and Bonds.
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
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