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 Molecule8 %
- Molecule Type Cast5 %
- RDKit Canon SMILES5 %
- SDF Reader3 %
- RDKit From InChI3 %
- RDKit Salt Stripper3 %
File Reader3 %- Column Filter3 %
- GroupBy2 %
Excel Reader (XLS)2 %- RDKit From IUPAC2 %
- Concatenate1 %
- RDKit Descriptor Calculation1 %
- RDKit Kekulizer1 %
- Rule-based Row Filter1 %
- Reference Row Filter1 %
Row Filter (deprecated)1 %Joiner1 %- RDKit Interactive Table1 %
- RDKit Find Murcko Scaffolds1 %
- Tautomer Generator1 %
Row Splitter (deprecated)1 %- RDKit Add Hs1 %
- File Reader (Complex Format)1 %
- Standardizer1 %
- MolConverter1 %
- Column Resorter1 %
Column Rename1 %- RDKit Molecule Substructure Filter1 %
- Column Merger1 %
- InChi< 1 %
Loop End< 1 %- Molecular Properties< 1 %
- RDKit To Molecule< 1 %
- Table Creator< 1 %
- Row Sampling< 1 %
- Rule Engine< 1 %
- RDKit Diversity Picker< 1 %
- RDKit To InChI< 1 %
- RDKit Substructure Filter< 1 %
- Joiner< 1 %
- Rule-based Row Splitter< 1 %
- MarvinSketch< 1 %
- String Manipulation< 1 %
- RDKit Aromatizer< 1 %
CSV Reader< 1 %Concatenate (Optional in)< 1 %- Column Rename (Regex)< 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 %- SDF Reader< 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 %
- Sorter< 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< 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 %
- Partitioning< 1 %
CASE Switch Data (Start)< 1 %
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Workflows
(3D) Fragment library design workflowKNIME Hub- 01_ExerciseKNIME Hub
- 02_SolutionKNIME Hub
- 20220216 Pikairos Thyme Count Atoms Ocurrence in FormulaKNIME Forum
- C-H bond functionalizationKNIME Hub
- Show all 30 workflows
Links
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Developers
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