TeachOpenCADD_Workflow5_Compound_clustering
TeachOpenCADD Workflow 5: Compound clustering
Clustering can be used to identify groups of similar compounds, in order to pick a set of diverse compounds from these clusters for e.g. non-redundant experimental testing.
This workflow shows how to perform such a clustering based on a hierarchical clustering algorithm.
Nodes
- Sorter4 ×
- Column Filter3 ×
- Row Filter3 ×
- GroupBy2 ×
- Joiner2 ×
CSV Reader1 ×- CSV Writer1 ×
- Distance Matrix Calculate1 ×
- Group Loop Start1 ×
- Hierarchical Cluster Assigner1 ×
- Hierarchical Clustering (DistMatrix)1 ×
- Line Plot (JavaScript)1 ×
- Loop End1 ×
- Molecule Type Cast1 ×
- Number To String1 ×
- RDKit Fingerprint1 ×
- RDKit From Molecule1 ×
- SDF Writer1 ×
Table Reader1 ×- Table Writer1 ×
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME Distance Matrix
- FeatureKNIME JavaScript Views
- FeatureRDKit Nodes Feature
Links
- No links available