This node is used to calculate the number of times a particular query molecule is present in an input molecule. The number of times the query molecule present in the input molecule can be repeated. It is possible to choose the unique number of times the query molecule is present in the input molecule.
Options
Input
Search
Output
Popular Successors
Row Filter (deprecated)7 %Joiner4 %- Statistics4 %
Excel Writer (XLS)4 %Loop End3 %- Column Aggregator3 %
- Math Formula3 %
- RDKit Interactive Table3 %
Row Splitter (deprecated)2 %- GroupBy2 %
- MarvinView2 %
- MolConverter2 %
- Create Bit Vector2 %
- RDKit Canon SMILES2 %
- Ungroup2 %
Excel Writer (XLS)2 %- RDKit Substructure Counter2 %
- CSV Writer1 %
Concatenate (Optional in)1 %Column Rename1 %- Sorter1 %
- Rule-based Row Splitter1 %
- Math Formula (Multi Column)1 %
- Concatenate1 %
- Column Resorter1 %
- Column Filter1 %
- Constant Value Column Filter1 %
- Unpivot1 %
- Value Counter1 %
- Rule-based Row Filter1 %
- RDKit Descriptor Calculation1 %
- RDKit Molecule Highlighting1 %
- RDKit To Molecule1 %
- RDKit Two Component Reaction1 %
Table Row to Variable< 1 %Regression Predictor< 1 %- Column Merger< 1 %
- Rule Engine< 1 %
- Interactive Table (legacy)< 1 %
- Templated Conformer Generation (RDKit)< 1 %
- Loop End (Column Append)< 1 %
- Numeric Scorer< 1 %
Column Appender< 1 %- Column Rename (Regex)< 1 %
- String Manipulation< 1 %
- Molecule Type Cast< 1 %
- Similarity Search< 1 %
- Container Output (Table)< 1 %
- Substructure Search< 1 %
- Collection Size< 1 %
- Split Collection Column< 1 %
Table Column to Variable< 1 %CSV Writer< 1 %- Decision Tree Learner< 1 %
- Binner (Dictionary)< 1 %
- Constant Value Column< 1 %
- Reference Row Splitter< 1 %
- Column Splitter< 1 %
- String Replacer< 1 %
- Table Transposer< 1 %
- ROC Curve (legacy)< 1 %
- Counter Generation< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit One Component Reaction< 1 %
- Range Filter< 1 %
- Chemical Fingerprint< 1 %
- Polarizability< 1 %
- R-group Decomposition< 1 %
- 2D/3D Scatterplot< 1 %
- Create Collection Column< 1 %
Variable to Table Column< 1 %Table Row To Variable Loop Start< 1 %Table Writer< 1 %- Loop End< 1 %
- Hierarchical Clustering< 1 %
- Decision Tree Predictor< 1 %
Tree Ensemble Predictor< 1 %- Random Forest Predictor< 1 %
Cell Replacer< 1 %Number To String< 1 %- Cross Joiner< 1 %
- Domain Calculator< 1 %
- Edit Numeric Domain< 1 %
- Reference Row Filter< 1 %
- Normalizer< 1 %
- Partitioning< 1 %
- Pivot< 1 %
Number To String (PMML)< 1 %- RowID< 1 %
- Numeric Row Splitter< 1 %
- Renderer to Image< 1 %
- Color Manager< 1 %
- Visualization Property Extractor< 1 %
- SDF Writer< 1 %
- Distance Matrix Calculate< 1 %
Table to HTML< 1 %- HeatMap (JFreeChart)< 1 %
Excel Sheet Appender (XLS)< 1 %- Java Snippet (simple)< 1 %
- Term Co-Occurrence Counter< 1 %
- Python Script (legacy)< 1 %
- XLogP< 1 %
- RDKit Generate Coords< 1 %
- RDKit Add Hs< 1 %
- RDKit Chemical Transformation< 1 %
RDKit Functional Group Filter< 1 %- RDKit MCS< 1 %
- RDKit From Molecule< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Count-Based Fingerprint< 1 %
- RDKit Fingerprint< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
RDKit Structure Normalizer< 1 %- RDKit Substructure Filter< 1 %
Views
- Interactive Table View
- Displays the data in a table view. Has the capability to show chemical structures in the headers of the substructure count columns.
Workflows
(3D) Fragment library design workflowKNIME Hub- 01_Hitlist_FilterKNIME Hub
- Compound Filters for Drug DesignKNIME Hub
- DrugDiscovery - compound properties predictionsKNIME Hub
- Medicinal_chemistry_filters_v0_21KNIME Hub
- Show all 9 workflows
Links
- No links available
Developers
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