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 %
- RDKit From Molecule4 %
- SDF Writer4 %
- RDKit Canon SMILES3 %
- MarvinView3 %
- Column Splitter2 %
- Molecule Type Cast2 %
- Joiner2 %
- Row Filter2 %
- MolConverter2 %
Excel Writer (XLS)2 %Loop End2 %Joiner2 %- Sorter2 %
- Parallel Chunk End2 %
- Row Splitter1 %
- String Manipulation1 %
- SDF Inserter1 %
- Column Merger1 %
- Lipinski's Rule-of-Five1 %
- SD-to-Smiles1 %
Column Appender1 %- Table Transposer1 %
- Math Formula1 %
- Java Snippet Row Filter1 %
- SDF Stripper1 %
- Table Viewer1 %
- RDKit Molecule Catalog Filter1 %
- String-to-Type1 %
- Concatenate< 1 %
- Constant Value Column< 1 %
- RDKit Salt Stripper< 1 %
- Table Manipulator< 1 %
- OpenBabel< 1 %
- RDKit SDF Difference Checker< 1 %
Number To String< 1 %- Reference Row Filter< 1 %
Column Rename< 1 %- Interactive Table (legacy)< 1 %
- Molecule to CDK< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Molecule Substructure Filter< 1 %
- Duplicate Row Filter< 1 %
- RowID< 1 %
- Lookup and Add Columns< 1 %
- CSV Writer< 1 %
- Column Resorter< 1 %
Concatenate (Optional in)< 1 %- Rule Engine< 1 %
- Murcko Scaffold< 1 %
- Molecule-to-MAE< 1 %
Recursive Loop End< 1 %Linear Correlation< 1 %- MoSS MCSS Molecule Similarity< 1 %
- Molecular Properties< 1 %
- CIR< 1 %
- Weight Splitter< 1 %
- LigPrep< 1 %
- Advanced MolConverter< 1 %
Table Writer< 1 %- Hierarchical Cluster Assigner (local)< 1 %
- Cell Splitter< 1 %
- Missing Value< 1 %
- Ungroup< 1 %
- Unpivot< 1 %
- Rule-based Row Splitter< 1 %
Excel Writer (XLS)< 1 %- Table View (JavaScript)< 1 %
- Save File Locally< 1 %
- Row Sampling< 1 %
- Similarity Calculator (FTrees)< 1 %
- URL to File Path< 1 %
Cell Splitter< 1 %- SDF Extractor< 1 %
- Distance Matrix Calculate< 1 %
Dumb Joiner< 1 %- Substructure Search< 1 %
- RDKit Add Conformers< 1 %
- RDKit Generate Coords< 1 %
- RDKit Aromatizer< 1 %
- InChi< 1 %
- Glide Ligand Docking< 1 %
- 3D Alignment< 1 %
- Extract pharmacophore points< 1 %
Database Writer< 1 %- Java Snippet< 1 %
- Chunk Loop Start< 1 %
- Nominal Value Row Filter< 1 %
- Reference Row Splitter< 1 %
- Mol2 Writer< 1 %
- String Matcher< 1 %
- RDKit Interactive Table< 1 %
- RDKit Fingerprint< 1 %
- Molecule Transformation (beta)< 1 %
- Speedy SMILES Organic Subset Molecules Splitter< 1 %
Variable to Table Column< 1 %- Substructure Matcher< 1 %
- Set Molecule Title< 1 %
- Get MolName And Comment< 1 %
- ChemSpider< 1 %
CSV Writer< 1 %Recursive Loop Start (2 ports)< 1 %- Auto-Binner< 1 %
- GroupBy< 1 %
- Column Filter (PMML)< 1 %
- Set Operator< 1 %
- Value Counter< 1 %
- Histogram (legacy)< 1 %
- Molfile Writer< 1 %
- R Snippet< 1 %
- Connectivity< 1 %
- 3D Viewer< 1 %
- RDKit Substructure Filter< 1 %
- Proteax seq_render_info< 1 %
- Molecule Properties< 1 %
- PDB Writer< 1 %
- Canvas Fingerprint Generation< 1 %
Ionizer< 1 %- Set MAE Properties< 1 %
- QikProp< 1 %
- Generate Unique Smiles< 1 %
- Number Formatter< 1 %
- Range Filter< 1 %
- MarvinTable< 1 %
- pKa< 1 %
- R-group Decomposition< 1 %
- Inject Variables (Data)< 1 %
- Decision Tree Learner< 1 %
- MultiLayerPerceptron Predictor< 1 %
- Case Converter< 1 %
Cell Replacer< 1 %- Cell Splitter By Position< 1 %
- Column Combiner< 1 %
- Column Rename (Regex)< 1 %
- Double to Integer< 1 %
Normalizer< 1 %- Rule-based Row Filter< 1 %
CASE Switch Data (Start)< 1 %Table to PDF< 1 %- MoSS< 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 %- Fingerprints< 1 %
- Mass Calculator< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit To InChI< 1 %
- RDKit Remove Hs< 1 %
- 3D Coordinates Generator< 1 %
- Hydrogen Remover< 1 %
- Substructure Match Counter< 1 %
- Maestro Molecular Properties< 1 %
- Hierarchical Clustering< 1 %
- Aqueous Solubility< 1 %
- Group Loop Start< 1 %
- Simple Regression Tree Learner< 1 %
- String Manipulation (Multi Column)< 1 %
- String Replacer< 1 %
- Scatter Plot (legacy)< 1 %
Parquet Writer< 1 %- Smiles Directory Writer< 1 %
- Scatter Plot (JFreeChart)< 1 %
- Excel Writer< 1 %
- SMARTS Query< 1 %
- RDKit Adjust Query Properties< 1 %
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Workflows
CCDC Running GOLDKNIME Hub- Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
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