This node allows you to extract the different parts an SDF molecule is made up of - Ctab block, Molfile block and data properties - into columns. The properties will be extracted into different columns. In order to find out, which properties are present in the SDF structures, the node will by default scan the first 100 structures. If this is not enough to determine all properties and their types, you can enable a full scan of the input table.
Options
Popular Successors
- Column Filter5 %
- MarvinView3 %
- MolConverter2 %
- SDF Writer2 %
Excel Writer (XLS)2 %Loop End2 %- Joiner2 %
Joiner2 %- Parallel Chunk End2 %
- String Manipulation2 %
- RDKit From Molecule2 %
Column Appender1 %- Column Merger1 %
- Table Transposer1 %
- Math Formula1 %
- Java Snippet Row Filter1 %
- Lipinski's Rule-of-Five1 %
- OpenBabel1 %
- RDKit Canon SMILES1 %
- RDKit Molecule Catalog Filter1 %
- Constant Value Column1 %
- Table Manipulator1 %
- Column Splitter1 %
- SDF Stripper1 %
- RDKit Salt Stripper1 %
- Duplicate Row Filter< 1 %
Row Splitter (deprecated)< 1 %- Sorter< 1 %
- SDF Inserter< 1 %
- MolSearch< 1 %
- CSV Writer< 1 %
- Concatenate< 1 %
Number To String< 1 %- Column Resorter< 1 %
Row Filter (deprecated)< 1 %- Reference Row Filter< 1 %
Column Rename< 1 %- RowID< 1 %
- Interactive Table (legacy)< 1 %
- Molecule Type Cast< 1 %
- Molecule to CDK< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit SDF Difference Checker< 1 %
Concatenate (Optional in)< 1 %- Rule Engine< 1 %
- CIR< 1 %
- Murcko Scaffold< 1 %
- Weight Splitter< 1 %
- Save File Locally< 1 %
- Advanced MolConverter< 1 %
Table Writer< 1 %Recursive Loop End< 1 %- Hierarchical Cluster Assigner (local)< 1 %
- Cell Splitter< 1 %
Linear Correlation< 1 %- Missing Value< 1 %
- Row Sampling< 1 %
- Ungroup< 1 %
- Unpivot< 1 %
- Rule-based Row Splitter< 1 %
- MoSS MCSS Molecule Similarity< 1 %
Excel Writer (XLS)< 1 %- Table View (JavaScript)< 1 %
- Molecular Properties< 1 %
- InChi< 1 %
- Molecule Transformation (beta)< 1 %
- Speedy SMILES Organic Subset Molecules Splitter< 1 %
- 3D Alignment< 1 %
- URL to File Path< 1 %
Variable to Table Column< 1 %Database Writer< 1 %- Java Snippet< 1 %
- Chunk Loop Start< 1 %
Cell Splitter< 1 %- Nominal Value Row Filter< 1 %
- Reference Row Splitter< 1 %
- SDF Extractor< 1 %
- Mol2 Writer< 1 %
- Distance Matrix Calculate< 1 %
- String Matcher< 1 %
Dumb Joiner< 1 %- Substructure Search< 1 %
- RDKit Add Conformers< 1 %
- RDKit Generate Coords< 1 %
- RDKit Aromatizer< 1 %
- RDKit Interactive Table< 1 %
- RDKit Fingerprint< 1 %
- Molecule Properties< 1 %
- Hydrogen Remover< 1 %
- Substructure Match Counter< 1 %
- Substructure Matcher< 1 %
- PDB Writer< 1 %
- Number Formatter< 1 %
- Range Filter< 1 %
- Get MolName And Comment< 1 %
- MarvinTable< 1 %
- pKa< 1 %
- R-group Decomposition< 1 %
- Aqueous Solubility< 1 %
- ChemSpider< 1 %
- Inject Variables (Data)< 1 %
CSV Writer< 1 %- Group Loop Start< 1 %
Recursive Loop Start (2 ports)< 1 %- Decision Tree Learner< 1 %
- MultiLayerPerceptron Predictor< 1 %
- Simple Regression Tree Learner< 1 %
- Auto-Binner< 1 %
- Case Converter< 1 %
Cell Replacer< 1 %- Cell Splitter By Position< 1 %
- Column Combiner< 1 %
- Column Rename (Regex)< 1 %
- Double to Integer< 1 %
- GroupBy< 1 %
Normalizer< 1 %- Column Filter (PMML)< 1 %
- Set Operator< 1 %
- String Manipulation (Multi Column)< 1 %
- String Replacer< 1 %
- Value Counter< 1 %
- Rule-based Row Filter< 1 %
CASE Switch Data (Start)< 1 %- Histogram (legacy)< 1 %
- Scatter Plot (legacy)< 1 %
Parquet Writer< 1 %- Molfile Writer< 1 %
- Smiles Directory Writer< 1 %
Table to PDF< 1 %- MoSS< 1 %
- Scatter Plot (JFreeChart)< 1 %
- Excel Writer< 1 %
- Java Snippet (simple)< 1 %
Oscar tagger< 1 %- External Tool (Labs)< 1 %
- Column Filter (legacy)< 1 %
Python Script (1⇒1)< 1 %Python Script (1⇒1)< 1 %- R Snippet< 1 %
- Connectivity< 1 %
- Fingerprints< 1 %
- Mass Calculator< 1 %
- SMARTS Query< 1 %
- 3D Viewer< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit To InChI< 1 %
- RDKit Remove Hs< 1 %
- RDKit Substructure Filter< 1 %
Views
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Workflows
CCDC Running GOLDKNIME Hub- Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
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