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
- Rxn/RD Reader10 %
- Table Creator9 %
- Molecule Type Cast6 %
- MarvinSketch5 %
- MolConverter3 %
- RDKit Chemical Transformation3 %
File Reader2 %- Column Filter2 %
- RDKit Add Hs2 %
- RDKit Two Component Reaction2 %
- RDKit Canon SMILES2 %
- RDKit From Molecule2 %
- Concatenate2 %
- RDKit Substructure Filter2 %
Column Rename2 %- RDKit One Component Reaction2 %
- Rule-based Row Filter2 %
- SDF Reader1 %
- Row Splitter1 %
CSV Reader1 %- GroupBy1 %
- OpenBabel1 %
- Chunk Loop Start1 %
- Group Loop Start1 %
Excel Reader (XLS)1 %- RDKit Molecule Substructure Filter1 %
- RDKit To Molecule1 %
- Load Local Rxn Files1 %
- RDKit Diversity Picker1 %
- Reaction Builder< 1 %
- Fragments to MMPs< 1 %
- Row Filter< 1 %
- Row Sampling< 1 %
RDKit Functional Group Filter< 1 %- Sorter< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- CSV Reader< 1 %
- Duplicate Row Filter< 1 %
- Reference Row Filter< 1 %
- Structure Sketcher< 1 %
- Column Splitter< 1 %
- Recursive Loop Start< 1 %
- Excel Reader< 1 %
- 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 %
- Generate Smarts< 1 %
- Speedy SMILES Convert to Scaffold< 1 %
- Load SD-Files (SDF)< 1 %
- Fragment information< 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 MCS< 1 %
- RDKit Salt Stripper< 1 %
- RDKit Substructure Counter< 1 %
Read MDB< 1 %- Smiles Reader< 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 %
Views
- This node has no views
Workflows
04_Chemical_TransformationsKNIME Hub- Boron to iodide transformationKNIME Forum
- Boron transformationKNIME Forum
- Boron transformationKNIME Forum
- FELS-predictor_v1.0KNIME Hub
Links
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.