This node is used to find the Maximum Common Substructure (MCS) of a set of compounds using the RDKit MCS code. Such a calculation can be a long running process. Therefore, a timeout must be specified as part of the options. The MCS of an empty list of molecules is undefined and results in empty result cells. The MCS of a single molecule is the molecule itself (as SMARTS value). All other MCS calculations are based on the specified parameters.
Options
Popular Successors
- MarvinView6 %
- Table Row to Variable6 %
- RDKit Interactive Table4 %
- Molecule Type Cast4 %
- RDKit Substructure Counter3 %
CSV Writer3 %- MolConverter2 %
Table Row to Variable2 %- Loop End2 %
- RDKit Molecule Highlighting2 %
- RDKit Molecule Substructure Filter2 %
- Column Appender2 %
RDKit Functional Group Filter2 %- RDKit Molecule to SVG2 %
- RDKit R-Group Decomposition2 %
- R-Group Decomposer2 %
- MMP Molecule Filter (RDKit)2 %
Column Appender2 %- Cross Joiner2 %
- SDF Writer2 %
- RDKit Find Murcko Scaffolds2 %
- RDKit Substructure Filter2 %
- SMARTSViewer1 %
- k-Means1 %
- Constant Value Column1 %
Row Filter (deprecated)1 %- String Manipulation1 %
- Table Transposer1 %
- RDKit Chemical Transformation1 %
- RDKit MCS1 %
- RDKit From Molecule1 %
- RDKit To Molecule1 %
- Substructure Match Counter1 %
- Similarity Search1 %
- OpenBabel1 %
Excel Writer (XLS)1 %- SMARTS Query1 %
- RDKit Calculate Charges1 %
- RDKit Canon SMILES1 %
- Canonical SMILES< 1 %
Table Column to Variable< 1 %- Column Filter< 1 %
- Math Formula< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- MCS< 1 %
Table Row to Variable< 1 %Table Writer< 1 %Loop End< 1 %- RowID< 1 %
- Interactive Table (legacy)< 1 %
- Depiction< 1 %
- RDKit Add Hs< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Aromatizer< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
- MCS Scaffold Finder< 1 %
- Molecule 2D Editor< 1 %
- ChemSpider< 1 %
- Fingerprints Expander< 1 %
- Automated Matched Pairs< 1 %
- Variable to Table Column< 1 %
Loop End (2 ports)< 1 %- Chunk Loop Start< 1 %
- Column List Loop Start< 1 %
- Fuzzy c-Means< 1 %
- Concatenate< 1 %
Joiner< 1 %- Smiles Directory Writer< 1 %
- Distance Matrix Calculate< 1 %
- MoSS MCSS Molecule Similarity< 1 %
XLS Writer< 1 %Excel Writer (XLS)< 1 %- Java Snippet (simple)< 1 %
- Table View (JavaScript)< 1 %
- Fingerprint Similarity< 1 %
- Substructure Search< 1 %
- RDKit Generate Coords< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit One Component Reaction< 1 %
- RDKit Fingerprint< 1 %
- RDKit Two Component Reaction< 1 %
Views
- This node has no views
Workflows
01_Clustering_and_Interactive_Compound_SelectionKNIME Hub- 01_R-Group_DecompositionKNIME Hub
- 01_R-Group_Decomposition_embed_imagesKNIME Hub
- 01_R-Group_Decomposition_embed_imagesKNIME Hub
- 02_R_Group_Decomposition_solutionKNIME Hub
- Show all 39 workflows
Links
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Developers
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