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 Predecessors
- SDF Reader19 %
- RDKit To Molecule3 %
File Reader3 %- Loop End2 %
- Rule-based Row Splitter2 %
- Column Appender2 %
Row Filter (deprecated)2 %- OpenBabel2 %
- Table Reader2 %
- Column Filter2 %
- RDKit From Molecule2 %
- Transfer Files2 %
Column Rename1 %- RDKit Canon SMILES1 %
- Molecule to CDK1 %
- Joiner1 %
- Load SD-Files (SDF)1 %
- Unzip Files (legacy)1 %
- Molecule Type Cast1 %
- SDF Stripper1 %
XLS Reader1 %- RDKit Substructure Filter1 %
- Binary Objects to Strings1 %
- Python Script (legacy)1 %
Excel Reader (XLS)< 1 %- MolConverter< 1 %
Database Connection Table Reader< 1 %- RowID< 1 %
- Row Sampling< 1 %
- External Tool (Labs)< 1 %
- CIR< 1 %
- Structure Checker< 1 %
- Molecular Properties< 1 %
- RDKit Descriptor Calculation< 1 %
- Linear Correlation< 1 %
- MarvinSketch< 1 %
CSV Reader< 1 %Database Looping< 1 %Joiner< 1 %- SDF Extractor< 1 %
- SDF Inserter< 1 %
- Parallel Chunk Start< 1 %
- 3D Coordinates< 1 %
List Files< 1 %Table Reader< 1 %- Value Counter< 1 %
- Molfile Reader< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- GET Request< 1 %
- RDKit Interactive Table< 1 %
- FASTA Sequence Extractor< 1 %
- pKa< 1 %
Row Splitter (deprecated)< 1 %- Rule-based Row Filter< 1 %
- PDB Reader< 1 %
Loop End< 1 %- Chunk Loop Start< 1 %
- Regression Predictor< 1 %
- Smiles Directory Reader< 1 %
- Math Formula< 1 %
Excel Reader (XLS)< 1 %- Sentence Extractor< 1 %
- JSON to Table< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Salt Stripper< 1 %
- RDKit SMILES Headers< 1 %
Read ASCII< 1 %- Canonical SMILES< 1 %
- Murcko Scaffold< 1 %
- SDF Reader< 1 %
- Extract Column Properties< 1 %
Table Row to Variable< 1 %Table Row To Variable Loop Start< 1 %Database Reader< 1 %- Table Creator< 1 %
Loop End (2 ports)< 1 %Generic Loop Start< 1 %- Group Loop Start< 1 %
- Concatenate< 1 %
- String to Number< 1 %
- Column Resorter< 1 %
- Duplicate Row Filter< 1 %
- Column Splitter< 1 %
- Mol2 Reader< 1 %
- Rxn/RD Reader< 1 %
- Fingerprint Bayesian Learner< 1 %
- Fingerprint Bayesian Predictor< 1 %
Python Source< 1 %- Create FileStore Column< 1 %
- CDK to Molecule< 1 %
- 2D Coordinates< 1 %
- Element Filter< 1 %
- RDKit Generate Coords< 1 %
- RDKit From IUPAC< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Two Component Reaction< 1 %
- SDF Port To KNIME< 1 %
- Advanced MolConverter< 1 %
- MolImporter< 1 %
- Standardizer< 1 %
- CSV Reader< 1 %
- Top k Row Filter< 1 %
CASE Switch Data (Start)< 1 %- DB Query Reader< 1 %
- MoSS< 1 %
- Atom Signatures< 1 %
RDKit Structure Normalizer< 1 %
Views
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Workflows
CCDC Running GOLDKNIME Hub- Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
- Lean_SBVScalibration_forJCAMD_EmbedDataKNIME Hub
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Developers
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