Structure_standardisation_RDKit
Structure standardisation for molecules
This workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with various options.
Please note that the workflow requires python > = 3.6 with the RDKit and pandas package.
For more information and support pelase also look at our github repository.
Nodes
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME Javasnippet
- FeatureKNIME Python 2 Integration (legacy)
- FeatureKNIME Quick Forms
- FeatureRDKit Nodes Feature
- FeatureVernalis KNIME Nodes