Amide enumeration
Reactions with RDKit
This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrates the functionality of the One and Two Component Reaction nodes from the RDKit extension. The One Component reaction is using one reactant, the Two Component reaction is using two reactants. The reaction is given as RXN.
This workflow version is indended for users on KNIME version 4.3 and younger. It uses the Molecular Sketcher component that is based on the Molecule Widget node to draw the reaction.
Nodes
- RDKit Canon SMILES2 ×
- RDKit From Molecule2 ×
- CDK to Molecule1 ×
- Column Filter1 ×
- RDKit Functional Group Filter1 ×
- RDKit Remove Hs1 ×
- RDKit Two Component Reaction1 ×
- Rxn/RD Reader1 ×
- SDF Reader1 ×
- SDF Writer1 ×
- Structure Sketcher1 ×
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME-CDK
- FeatureRDKit Nodes Feature