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KNIME Nodes


KNIME (Konstanz Information Miner) is a user-friendly and comprehensive open-source data integration, processing, analysis, and exploration platform. Our ICM KNIME nodes are free to use for customers who have licenses for ICM-Pro, ICM-Chemist, and ICM-Chemist-Pro.

Available Nodes

Docking and Screening

  • MolIcmDockPrep - Prepare receptor and ligand for docking. Covalent docking support for MolIcmDockPrep node (ICM 3.8-1 or higher is required)
  • MolIcmDock - Ligand Docking and Screening (_dockScan and _dockProjPrep). Recently we have added "Output Type" for MolIcmDock node. It allows to choose between SDF and interactive ICM HitList which can be viewed using the MolView node.
  • MolScreen - MolScreen is a set of high quality 2D fingerprint and 3D pharmacophore models for a broad range of pharmacology and toxicology targets.

Cheminformatics

  • MolConverTo3D - Chemical 2d to 3d conversion.
  • MolConfGen - Conformation generator (_confGen).
  • MolAPFSuperimpose - Flexible APF superposition (_chemSuper).
  • MolCalcProp - Allows to calculate various chemical properties and desciptors (e.g. Calculate MolArea, MolWeight, InChi...). For a complete list of available functions please click here.
  • MolStandardize - Chemical Table/Spreadsheet standardization - remove salt, remove hydrogen, standardize groups, apply 2D depiction, assign formal charges.
  • MolUnique - removes duplicate molecules.
  • MolCenters - Performs chemical clustering and selects a specified number of representatives.
  • MolCluster - Cluster either by fingerprints or by numerical column selection.
Visualization
  • MolView - Connect this node to the output of other Molsoft nodes. (e.g. MolScreen, MolIcmDock...).

Download and Documentation

Please see the User Manual for download and node instructions.

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