This node allows to draw a fragment in the dialog. Upon execution
the molecules from the input table are divided into two sets, one with
all molecules that contain the fragments, the other with all molecules
that do not contain it.
The substructure search matches stereochemistry if defined. The total number of matched substructures is limited to five.
The fragments are passed between JChemPaint and the CDK in SMILES format. Hence,
if the fragment string is provided as flow variable, the input must be in SMILES format as well.
Options
Popular Predecessors
- Substructure Search7 %
Table Row To Variable Loop Start7 %- MarvinView5 %
- RDKit Interactive Table4 %
Table Row to Variable3 %- SDF Reader3 %
- Molecule Type Cast2 %
- Molecule to CDK2 %
- SMARTS Query2 %
- Row Filter2 %
- SDF Stripper1 %
- OpenBabel1 %
- RDKit Molecule Substructure Filter1 %
- RDKit Find Murcko Scaffolds1 %
- Table Row to Variable1 %
- Sorter1 %
- Smiles Reader1 %
- Maximum Common Substructure Search1 %
- Advanced MolConverter1 %
- MolConverter1 %
- Table Creator1 %
Concatenate (Optional in)1 %Joiner1 %RDKit Functional Group Filter1 %- RDKit From Molecule1 %
- RDKit Fingerprint1 %
- Reference Row Splitter1 %
- RowID1 %
- Column Aggregator1 %
Loop End< 1 %- Row Splitter< 1 %
- OPSIN< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Substructure Filter< 1 %
- Fingerprints< 1 %
- Polar Surface Area< 1 %
Table Column to Variable< 1 %- Column List Loop Start< 1 %
- Concatenate< 1 %
- Column Filter< 1 %
- String Manipulation< 1 %
- Molecular Properties< 1 %
- Hydrogen Manipulator< 1 %
- Structure Sketcher< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Salt Stripper< 1 %
- Canonical SMILES< 1 %
- GroupBy< 1 %
- RDKit Kekulizer< 1 %
- RDKit Substructure Counter< 1 %
File Reader< 1 %Table Reader< 1 %- Chunk Loop Start< 1 %
- Constant Value Column< 1 %
- Rule-based Row Splitter< 1 %
- SDF Extractor< 1 %
- RDKit Generate Coords< 1 %
- Murcko Scaffold< 1 %
- Substructure Matcher< 1 %
- Inject Variables (Data)< 1 %
- Atom Signatures< 1 %
- Fingerprint Similarity< 1 %
- RDKit Canon SMILES< 1 %
- Table Column to Variable< 1 %
- Joiner< 1 %
- Rule Engine< 1 %
- Excel Reader< 1 %
- Element Filter< 1 %
- Fragments to MMPs< 1 %
- JC4XL Reader< 1 %
- Fingerprint Similarity< 1 %
- Column Resorter< 1 %
- Reference Row Filter< 1 %
Merge Variables< 1 %- Term to Structure< 1 %
- Connectivity< 1 %
- RDKit To Molecule< 1 %
- Tautomer Generator< 1 %
- MCS Scaffold Finder< 1 %
- Standardizer< 1 %
- Substructure Match Counter< 1 %
- Load SD-Files (SDF)< 1 %
- JChem Search< 1 %
- MarvinSketch< 1 %
- Partitioning< 1 %
- Table Transposer< 1 %
- Rule-based Row Filter< 1 %
- Rule Engine Variable< 1 %
Rank Correlation< 1 %- SDF Inserter< 1 %
- Parallel Chunk End< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- Molecule String Input (legacy)< 1 %
Excel Reader (XLS)< 1 %- 2D Coordinates< 1 %
- 3D D-Similarity< 1 %
- Lipinski's Rule-of-Five< 1 %
- XLogP< 1 %
- Symmetry< 1 %
- RDKit Add Hs< 1 %
- RDKit MCS< 1 %
RDKit Structure Normalizer< 1 %- Speedy SMILES De-salt< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- ChemSpider< 1 %
- Split Collection Column< 1 %
- RDKit Open 3D Alignment< 1 %
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