Filters a table of molecules by applying filters taken from a set of standard catalogs. The second output table contains a very detailed view of the reasons why a molecule was filtered out. The node gives the option to generate one or more atom lists columns with the indexes of the atoms that matched the rule; this information can be used with the RDKit Molecule Highlighting node to color the associated substructures.
Options
Popular Predecessors
- Duplicate Row Filter5 %
File Reader4 %- Table Reader4 %
- SDF Reader4 %
Row Splitter (deprecated)4 %- Concatenate3 %
- RDKit From Molecule3 %
- Molecule Type Cast3 %
Joiner2 %- RDKit Salt Stripper2 %
- Lipinski's Rule-of-Five2 %
- SDF Extractor2 %
Row Filter (deprecated)2 %- GroupBy2 %
- RDKit Descriptor Calculation2 %
- RDKit Substructure Filter2 %
- RDKit Molecule Extractor2 %
- Molecule Properties2 %
- Rule-based Row Splitter2 %
RDKit Functional Group Filter2 %- RDKit Molecule Substructure Filter2 %
- Column Resorter2 %
- Column Filter2 %
- RDKit Canon SMILES2 %
- RDKit Molecule Catalog Filter2 %
- RDKit To Molecule2 %
RDKit Structure Normalizer2 %- Joiner2 %
- Table Manipulator2 %
- OpenBabel2 %
- RDKit From InChI1 %
- MolConverter1 %
- Molecule to CDK< 1 %
- RDKit Generate Coords< 1 %
- Rule-based Row Filter< 1 %
- RDKit Interactive Table< 1 %
- Molecular Properties< 1 %
Table Column to Variable< 1 %- RDKit Aromatizer< 1 %
- RDKit Fingerprint< 1 %
Table Reader< 1 %Loop End< 1 %- Reference Row Splitter< 1 %
- Sorter< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
- PCA< 1 %
- RDKit Add Hs< 1 %
- Standardizer< 1 %
- Topology Analysis< 1 %
- Chunk Loop Start< 1 %
- Reference Row Filter< 1 %
- Pivot< 1 %
- Math Formula< 1 %
Python Script (1⇒1)< 1 %- RDKit Optimize Geometry< 1 %
- Canonical SMILES< 1 %
- Substructure Matcher< 1 %
- Duplicate Remover< 1 %
- Principal Moment of Intertia (PMI)-Derived Properties< 1 %
MMP Molecule Fragment (3rd Gen)< 1 %- Advanced MolConverter< 1 %
- Number to String< 1 %
- Constant Value Column< 1 %
- Nominal Value Row Splitter< 1 %
- String Replacer< 1 %
- Rule Engine< 1 %
- Parallel Chunk Start< 1 %
- Column Selection Configuration< 1 %
- Column Selection (legacy)< 1 %
- Element Filter< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Count-Based Fingerprint< 1 %
- RDKit Substructure Counter< 1 %
- RDKit Two Component Reaction< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Pareto Ranking< 1 %
- File Reader (Complex Format)< 1 %
- Row Filter (Labs)< 1 %
- Missing Value< 1 %
- Empty Table Switch< 1 %
- Excel Reader< 1 %
- RDKit Adjust Query Properties< 1 %
Views
- This node has no views
Workflows
(3D) Fragment library design workflowKNIME Hub- 01_Hitlist_Filter v2KNIME Hub
- 3.1_DruglikeFilterKNIME Hub
- Bioactive compound libraryKNIME Hub
- DrugDiscovery - compound properties predictionsKNIME Hub
- Show all 17 workflows
Links
- No links available
Developers
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