This node takes a table containing a column with molecules as a target and append new column with these objects in InChi format and, if required, with InChiKey representation(both column types are String).
Supported types:
- Molecule: String, SDF, Smiles, CML, Mol, InChI
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Successors
- Column Filter7 %
- ChemSpider5 %
Column Rename5 %- Substructure Matcher3 %
- Reference Row Splitter3 %
- Joiner3 %
- Rule-based Row Filter3 %
Row Splitter (deprecated)3 %- GroupBy3 %
Joiner3 %- Concatenate2 %
- Reference Row Filter2 %
- Rule Engine2 %
- RDKit From InChI2 %
- Duplicate Row Filter2 %
- Rule-based Row Splitter2 %
- Molecular Properties2 %
- RDKit Molecule Extractor2 %
- RDKit To InChI2 %
- InChi1 %
- Molecule Properties1 %
- Column Comparator1 %
- String Manipulation1 %
- SDF Writer1 %
Excel Writer (XLS)1 %- Java Snippet (simple)1 %
- Fingerprints1 %
- Canonical SMILES< 1 %
- Standardizer< 1 %
- Substructure Match Counter< 1 %
- URL Encode< 1 %
- MarvinView< 1 %
CSV Writer< 1 %Concatenate (Optional in)< 1 %Cell Splitter< 1 %- Cell Splitter< 1 %
- Nominal Value Row Filter< 1 %
- Renderer to Image< 1 %
- Molecule to CDK< 1 %
RDKit Structure Normalizer< 1 %- CIR< 1 %
- Feature Remover< 1 %
- Hydrogen Remover< 1 %
- Indigo Fingerprint< 1 %
- Molecule Transformation (beta)< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
Table Row To Variable Loop Start< 1 %Database Writer< 1 %- Chunk Loop Start< 1 %
- Number to String< 1 %
- Column Aggregator< 1 %
- Column Appender< 1 %
- Column Merger< 1 %
- Column Resorter< 1 %
- Constant Value Column< 1 %
Row Filter (deprecated)< 1 %- Molecule Type Cast< 1 %
- SDF Inserter< 1 %
- Counter Generation< 1 %
- OpenBabel< 1 %
- Math Formula< 1 %
Excel Writer (XLS)< 1 %- Excel Writer< 1 %
- Java Snippet Row Splitter< 1 %
- RDKit Canon SMILES< 1 %
- RDKit From Molecule< 1 %
- RDKit To Molecule< 1 %
Views
- This node has no views
Workflows
Chemical grouping workflow 1.0.0KNIME Hub- MS-ready_2.5.8KNIME Hub
- MS-ready_2.5.8-knime_4.1KNIME Hub
- QSAR-ready_2.5.8KNIME Hub
- QSAR-ready_2.5.8_knime_4.1KNIME Hub
Links
- No links available
Developers
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