Transforms a structure into another structure by applying several reactions provided as SMARTS values or Rxn Blocks. Every valid reaction found in table 2 will be applied multiple times to every input molecule in table 1. If the result does not change anymore for one reaction, the next one will be applied, and so on. Sometimes, a reaction could be applied forever. To avoid this scenario a maximal number of reaction cycles can be set. If a reaction fails in some cycle the failure will be ignored and the next reaction is being executed on the last successful product. At the very end after all reactions were applied the end product is being sanitized. If this sanitization fails for some reason the result cell will be empty.
Options
Popular Predecessors
- Molecule Type Cast6 %
- Table Creator5 %
- Rxn/RD Reader4 %
File Reader3 %- Concatenate3 %
- MarvinSketch2 %
Row Splitter (deprecated)2 %CSV Reader2 %- GroupBy2 %
- OpenBabel2 %
- RDKit Add Hs2 %
- Chunk Loop Start1 %
- Group Loop Start1 %
- Column Filter1 %
- SDF Reader1 %
Excel Reader (XLS)1 %- RDKit Canon SMILES1 %
- RDKit Chemical Transformation1 %
- RDKit One Component Reaction1 %
- RDKit Two Component Reaction1 %
- Load Local Rxn Files1 %
Column Rename1 %- RDKit Diversity Picker1 %
- Reaction Builder1 %
- Fragments to MMPs1 %
- MolConverter1 %
Row Filter (deprecated)1 %- Row Sampling1 %
RDKit Functional Group Filter1 %- RDKit From Molecule1 %
- RDKit Molecule Substructure Filter1 %
- RDKit To Molecule1 %
- RDKit Substructure Filter1 %
- Sorter1 %
- Rule-based Row Filter1 %
- RDKit MCS1 %
- RDKit Find Murcko Scaffolds1 %
- RDKit Salt Stripper1 %
- CSV Reader1 %
- Duplicate Row Filter1 %
- Reference Row Filter1 %
- Structure Sketcher1 %
- Column Splitter1 %
- Recursive Loop Start1 %
- Excel Reader1 %
- Load Local CDXML Files< 1 %
Joiner< 1 %- Molecule to CDK< 1 %
- RDKit Aromatizer< 1 %
- Molecule Transformation (beta)< 1 %
- RDKit Kekulizer< 1 %
Table Reader< 1 %- Counter Generation< 1 %
- RDKit Descriptor Calculation< 1 %
- Empty Table Creator< 1 %
- Reaction Splitter< 1 %
Table Row to Variable< 1 %- Column Combiner< 1 %
- String Manipulation< 1 %
- SDF Writer< 1 %
- Parallel Chunk Start< 1 %
Python Source< 1 %- Molecular Properties< 1 %
- Hydrogen Manipulator< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
- Feature Remover< 1 %
- Reaction Automapper< 1 %
- Valence Checker< 1 %
- Speedy SMILES Convert to Scaffold< 1 %
- Load SD-Files (SDF)< 1 %
- Try (Data Ports)< 1 %
- Inject Variables (Data)< 1 %
Table Row To Variable Loop Start< 1 %- Java Snippet< 1 %
Loop End< 1 %- RowID< 1 %
- Rule-based Row Splitter< 1 %
- Math Formula< 1 %
XML Reader< 1 %- RDKit Generate Coords< 1 %
- RDKit Molecule Highlighting< 1 %
- RDKit Substructure Counter< 1 %
Read MDB< 1 %- Speedy SMILES Component Count< 1 %
- Speedy SMILES Clean Bonds< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Table Row to Variable Loop Start< 1 %
- Create Table Structure< 1 %
- Reference Row Splitter< 1 %
- Joiner< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit Fingerprint< 1 %
- RDKit To InChI< 1 %
- RDKit Remove Hs< 1 %
- RDKit R-Group Decomposition< 1 %
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04_Chemical_TransformationsKNIME Hub- Boron to iodide transformationKNIME Forum
- Boron transformationKNIME Forum
- Boron transformationKNIME Forum
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