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 Successors
- Joiner9 %
- GroupBy6 %
- Duplicate Row Filter6 %
- Column Filter4 %
- RDKit Canon SMILES3 %
- Reference Row Filter2 %
- Row Filter2 %
- MarvinView2 %
Excel Writer (XLS)2 %- RDKit To Molecule2 %
- Constant Value Column2 %
- SDF Writer2 %
- Excel Writer2 %
CSV Writer2 %- Reference Row Splitter2 %
- String Manipulation1 %
- Molecular Properties1 %
- Concatenate1 %
- RDKit Descriptor Calculation1 %
- RDKit Molecule Fragmenter1 %
- Rule-based Row Splitter1 %
- Parallel Chunk End1 %
- RDKit Substructure Filter1 %
- RDKit From InChI< 1 %
- RDKit Substructure Counter< 1 %
- Cell Splitter< 1 %
- CSV Writer< 1 %
- Substructure Search< 1 %
- Rule-based Row Filter< 1 %
- Reaxys Substances< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Column Comparator< 1 %
- Row Splitter< 1 %
Joiner< 1 %- Set Operator< 1 %
- RDKit Fingerprint< 1 %
- Rule Engine< 1 %
- Speedy SMILES Organic Subset Molecules Filter< 1 %
- ChemSpider< 1 %
Column Rename< 1 %- Counter Generation< 1 %
- Similarity Search< 1 %
- OpenBabel< 1 %
- CIR< 1 %
- URL Encode< 1 %
Column Appender< 1 %- RDKit Add Hs< 1 %
- RDKit To InChI< 1 %
Cell Replacer< 1 %- Cell Splitter By Position< 1 %
Database Update< 1 %Concatenate (Optional in)< 1 %- Sorter< 1 %
Table to PDF< 1 %- Column Splitter< 1 %
- RDKit Salt Stripper< 1 %
- String to Path (Variable)< 1 %
- Canonical SMILES< 1 %
- InChi< 1 %
- MolConverter< 1 %
- Molecule to CDK< 1 %
- Tautomer Generator< 1 %
- Column Resorter< 1 %
- Reference Column Filter< 1 %
Excel Sheet Appender (XLS)< 1 %- PostgreSQL Connector< 1 %
Loop End< 1 %- Low Variance Filter< 1 %
- Value Counter< 1 %
- Parallel Chunk Start< 1 %
- Java Snippet Row Splitter< 1 %
- Line Plot (JavaScript)< 1 %
- Fingerprints< 1 %
- Fingerprint Similarity< 1 %
- Advanced MolConverter< 1 %
- Java Snippet< 1 %
- Group Loop Start< 1 %
- Perl Scripting< 1 %
- Column Combiner< 1 %
Excel Writer (XLS)< 1 %- Java Snippet (simple)< 1 %
Python Script (2⇒1)< 1 %- GET Request< 1 %
- XLogP< 1 %
- RDKit Add Conformers< 1 %
- RDKit From Molecule< 1 %
- RDKit One Component Reaction< 1 %
- RDKit SMILES Headers< 1 %
- Table Difference Finder< 1 %
- Speedy SMILES Chiral Centre Count< 1 %
- Fingerprint Similarity< 1 %
File Reader< 1 %Cell Splitter< 1 %Number To String< 1 %String To Number< 1 %- Partitioning< 1 %
- Missing Value< 1 %
- RowID< 1 %
- Statistics< 1 %
- Molecule Type Cast< 1 %
- Distance Matrix Calculate< 1 %
- RDKit Interactive Table< 1 %
- RDKit Molecule Substructure Filter< 1 %
RDKit Structure Normalizer< 1 %- Molecule-to-MAE< 1 %
Table Row to Variable< 1 %Table Row To Variable Loop Start< 1 %Table Writer< 1 %- Chunk Loop Start< 1 %
- X-Partitioner< 1 %
- Hierarchical Clustering< 1 %
- k-Means< 1 %
Random Forest Predictor< 1 %- Category to Number< 1 %
- Column Aggregator< 1 %
- String Replacer< 1 %
- Renderer to Image< 1 %
- ROC Curve (legacy)< 1 %
- Math Formula< 1 %
XLS Writer< 1 %- 3D D-Similarity< 1 %
- RDKit Optimize Geometry< 1 %
- Duplicate Filter< 1 %
- Stereoisomers< 1 %
- Pharmacophore from molecule< 1 %
- Table Row to Variable< 1 %
- Column Appender< 1 %
- Row Sampling< 1 %
- Parameterized DB Query Reader< 1 %
- k-Medoids< 1 %
- Table View (JavaScript)< 1 %
- RDKit Chemical Transformation< 1 %
RDKit Functional Group Filter< 1 %- RDKit Kekulizer< 1 %
- RDKit Count-Based Fingerprint< 1 %
Views
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Workflows
(3D) Fragment library design workflowKNIME Hub- 20220216 Pikairos Thyme Count Atoms Ocurrence in FormulaKNIME Forum
- C-H bond functionalizationKNIME Hub
- canSARchemKNIME Hub
- canSARchem_RDKitKNIME Hub
- Show all 27 workflows
Links
- No links available
Developers
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