Supported KNIME Analytics Platform versions: 4.6.x , newer versions probably as well
- In your KNIME Analytics Platform, select the menu point "Help" -> "Install new software.."
- add the following software repository: https://actelion.github.io/openchemlib-knime/update_site
- select the OpenChemLib Knime nodes for installation.
Please check the file ./ExampleWorkflows/oclnodes-validation.knar It contains a couple of workflows that show the basic usage for some of the nodes nodes: (there is currently a bug in the reader node, such that you have to pick the correct input file manually. This will be fixed soon..)
-
ValidationWorkflow_Descriptors_01 : illustrates .dwar file loading, descriptor calculation and similarity calculation
-
ValidationWorkflow_Descriptors_02 : illustrates .dwar file loading, and multiple similarity calculation
-
ValidationWorkflow_IO_01 : illustrates .dwar file loading and saving
-
ValidationWorkflow_Sketcher_01 : illustrates usage of the the OCL sketcher and file saving
-
ValidationWorkflow_3D_01 : illustrates conformer generation, forcefield minimization, and PheSA-based 3D similarity computation
-
ValidationWorkflow_3D_02 : illustrates ligand pose import via SDF file and PheSA-based 3D similarity computation
-
ValidationWorkflow_DiverseSelection_01 : illustrates ultra-fast diverse selection algoritm (works only for binary fingerprints)
-
ValidationWorkflow_ClusterMolecules_01 : illustrates clustering based on descriptor-based similarity
-
ValidationWorkflow_ScaffoldAnalysis : illustrates computation of scaffolds and scaffold statistics
Thomas Liphardt, Tobias Fink, Thomas Sander