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 Successors
- RDKit Molecule Highlighting5 %
- SDF Writer5 %
- RDKit Substructure Filter5 %
Table Writer4 %- Lipinski's Rule-of-Five3 %
Concatenate (Optional in)3 %- Joiner3 %
- Value Counter3 %
- MarvinView3 %
RDKit Functional Group Filter3 %- Row Sampling2 %
- RDKit Interactive Table2 %
- RDKit Molecule Catalog Filter2 %
- CSV Writer2 %
- Concatenate2 %
- Excel Writer2 %
- Molecule to CDK2 %
- Variable to Table Row2 %
- Column Filter2 %
Row Filter (deprecated)2 %- Sorter2 %
- RDKit Canon SMILES2 %
- RDKit Descriptor Calculation2 %
- RDKit Diversity Picker2 %
- RDKit Molecule Substructure Filter2 %
- RDKit Fingerprint2 %
- RDKit To Molecule2 %
- RDKit Salt Stripper2 %
- Hydrogen Remover1 %
- MolConverter1 %
- GroupBy1 %
- Missing Value1 %
Write MDB< 1 %- Speedy SMILES Organic Subset Molecules Splitter< 1 %
- Constant Value Column< 1 %
- Substructure Search< 1 %
- RDKit Add Hs< 1 %
- RDKit Molecule Fragmenter< 1 %
- PMI Triangle Scatter Plot< 1 %
Loop End< 1 %Row Splitter (deprecated)< 1 %- Column Splitter< 1 %
- Ungroup< 1 %
- Rule-based Row Filter< 1 %
- Interactive Table (legacy)< 1 %
- OpenBabel< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Calculate Charges< 1 %
- RDKit From Molecule< 1 %
- Benchmark Start< 1 %
- Advanced MolConverter< 1 %
- Pharmacophore Fingerprint< 1 %
- 2D/3D Scatterplot< 1 %
- Split Collection Column< 1 %
CSV Writer< 1 %- Column Appender< 1 %
- Column Resorter< 1 %
- Constant Value Column Filter< 1 %
- Nominal Value Row Splitter< 1 %
- Row Filter (Labs)< 1 %
- Reference Row Filter< 1 %
- Reference Row Splitter< 1 %
Joiner< 1 %- Partitioning< 1 %
Column Rename< 1 %- RowID< 1 %
- Renderer to Image< 1 %
- IF Switch< 1 %
- Molecule Type Cast< 1 %
- SDF Extractor< 1 %
- Scatter Plot (Plotly)< 1 %
- MoSS< 1 %
- Math Formula< 1 %
Excel Writer (XLS)< 1 %Excel Writer (XLS)< 1 %- Column Filter (legacy)< 1 %
- Table View (JavaScript)< 1 %
Python Script (1⇒1)< 1 %- Molecular Properties< 1 %
- SMARTS Query< 1 %
- Sugar Remover< 1 %
- Sum Formula< 1 %
- RDKit One Component Reaction< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
RDKit Structure Normalizer< 1 %- RDKit Two Component Reaction< 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
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.