Idorsia OpenChemLib KNIME Nodes

Installation

Supported KNIME Analytics Platform versions: 4.6.x , newer versions probably as well

1. In your KNIME Analytics Platform, select the menu point "Help" -> "Install new software.."
2. add the following software repository: https://actelion.github.io/openchemlib-knime/update_site
3. select the OpenChemLib Knime nodes for installation.

Getting started

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

Developers

Thomas Liphardt, Tobias Fink, Thomas Sander