Converts RDKit molecules into InChI Codes and optionally also into InChI Keys. Additionally, it offers options to generate extra information about the generation process (return code, aux information, message, log message) and gives the user the possibility to specify switches to influence the InChI code generation in certain ways.
Options
Advanced
Popular Predecessors
- RDKit From Molecule4 %
File Reader3 %- Molecule Type Cast3 %
- RDKit Canon SMILES3 %
- GroupBy2 %
Excel Reader (XLS)2 %- RDKit Descriptor Calculation2 %
- Rule-based Row Filter2 %
Joiner2 %- RDKit Interactive Table2 %
- Tautomer Generator2 %
Row Splitter (deprecated)2 %- RDKit Add Hs2 %
- Standardizer1 %
- Column Resorter1 %
Row Filter (deprecated)1 %- RDKit Molecule Substructure Filter1 %
- RDKit Find Murcko Scaffolds1 %
- RDKit Salt Stripper1 %
- Column Merger1 %
- Reference Row Filter1 %
- InChi1 %
- MolConverter1 %
Loop End1 %- Concatenate1 %
- Column Filter1 %
Column Rename1 %- SDF Reader1 %
- Molecular Properties1 %
- RDKit From InChI1 %
- RDKit From IUPAC1 %
- RDKit Kekulizer1 %
- RDKit To Molecule1 %
- Table Creator1 %
- Row Sampler1 %
- Sorter1 %
- Rule Engine1 %
- RDKit Diversity Picker1 %
- RDKit To InChI1 %
- RDKit Substructure Filter1 %
- Joiner1 %
- Rule-based Row Splitter1 %
- File Reader (Complex Format)1 %
- MarvinSketch< 1 %
- String Manipulation< 1 %
- RDKit Aromatizer< 1 %
CSV Reader< 1 %Concatenate (Optional in)< 1 %- Column Name Replacer< 1 %
- Ungroup< 1 %
- Counter Generation< 1 %
- Math Formula< 1 %
- RDKit Chemical Transformation< 1 %
- OpenBabel< 1 %
- Missing Value< 1 %
- SDF Stripper< 1 %
- Similarity Search< 1 %
- Molecule to CDK< 1 %
RDKit Functional Group Filter< 1 %- RDKit RMSD Filter< 1 %
RDKit Structure Normalizer< 1 %- Renderer to Image< 1 %
- Column Auto Type Cast< 1 %
- RowID< 1 %
- Parallel Chunk End< 1 %
- Java IF (Table)< 1 %
- Speedy SMILES Clean Charges< 1 %
- Fingerprints< 1 %
- Fingerprint Similarity< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Molecule Extractor< 1 %
- Aromatizer< 1 %
- Table Validator (Reference)< 1 %
- Table Manipulator< 1 %
- JC4XL Reader< 1 %
- MolSearch< 1 %
- Try (Data Ports)< 1 %
Table Reader< 1 %Cell Replacer< 1 %- Numeric Row Splitter< 1 %
- IF Switch< 1 %
XLS Reader< 1 %Excel Reader (XLS)< 1 %- Term to Structure< 1 %
- RDKit Fingerprint< 1 %
- TIBCO Spotfire File Reader< 1 %
- Speedy SMILES Organic Subset Molecules Filter< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Speedy SMILES De-salt< 1 %
- Speedy SMILES Enumerate Stereoisomers< 1 %
- Speedy SMILES Strip Double Bond Geometry< 1 %
- Speedy SMILES Strip Stereochemistry< 1 %
MMP Molecule Fragment (3rd Gen)< 1 %ChemSpider (deprecated)< 1 %- Table to String< 1 %
Table Row to Variable< 1 %- Chunk Loop Start< 1 %
- Cell Splitter< 1 %
- Duplicate Row Filter< 1 %
Column Splitter< 1 %- SDF Extractor< 1 %
- Parallel Chunk Start< 1 %
Excel Reader (XLS)< 1 %- Java Snippet (simple)< 1 %
Python Script (1⇒1)< 1 %- CDK to Molecule< 1 %
- Element Filter< 1 %
- RDKit Add Conformers< 1 %
- RDKit Generate Coords< 1 %
- RDKit One Component Reaction< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit Remove Hs< 1 %
- RDKit Two Component Reaction< 1 %
- Load SD-Files (SDF)< 1 %
- Standardizer< 1 %
- Tautomers< 1 %
- Fingerprints Expander< 1 %
- Desirability Ranking< 1 %
- CSV Reader< 1 %
- Group Loop Start< 1 %
- Table Partitioner< 1 %
CASE Switch Data (Start)< 1 %
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Workflows
(3D) Fragment library design workflow v1.1KNIME Hub- 01_ExerciseKNIME Hub
- 01_ExerciseKNIME Hub
- 02_SolutionKNIME Hub
- 02_SolutionKNIME Hub
- Show all 49 workflows
Links
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