This node accepts a table with molecules and returns table with standardized molecules in accordance to applied options. In case of activation multiple options the order of applied modifications corresponds to the order of options in the list of picked options.
Supported types:
- Molecule: String, SDF, Smiles, CML, Mol, InChI
- Query molecule: String, Smiles, Mol
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Successors
- Substructure Matcher5 %
- RDKit To Molecule4 %
- InChi4 %
- Molecular Properties3 %
- Organic Splitter2 %
- SDF Writer2 %
- RDKit Salt Stripper2 %
- Hydrogen Remover2 %
Row Splitter (deprecated)2 %- GroupBy2 %
- OpenBabel2 %
- RDKit Optimize Geometry2 %
- Dearomatizer2 %
- Feature Remover2 %
- Duplicate Row Filter2 %
- Rule-based Row Filter2 %
- Rule-based Row Splitter2 %
- Fingerprints2 %
- RDKit From Molecule2 %
- RDKit To InChI2 %
- Atom Replacer1 %
- Aromatizer1 %
- Canonical SMILES1 %
- Molecule Properties1 %
- MCS Scaffold Finder1 %
- Substructure Match Counter1 %
- MolConverter1 %
CSV Writer1 %- Column Filter1 %
- Joiner1 %
- Column Splitter1 %
- RDKit Canon SMILES1 %
- RDKit Kekulizer1 %
- Standardizer1 %
- MarvinView1 %
- Constant Value Column1 %
- RDKit Fingerprint1 %
- CIR< 1 %
- BCUT< 1 %
Row Filter (deprecated)< 1 %- RDKit Generate Coords< 1 %
- RDKit Substructure Counter< 1 %
- Indigo Fingerprint< 1 %
- Molecule Transformation (beta)< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
Concatenate (Optional in)< 1 %- Normalizer< 1 %
- RowID< 1 %
- RDKit Add Hs< 1 %
- RDKit Aromatizer< 1 %
- RDKit Find Murcko Scaffolds< 1 %
RDKit Structure Normalizer< 1 %- Tautomer Generator< 1 %
- Bond Replacer< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- Fingerprint Similarity< 1 %
- Hydrogen Adder< 1 %
- Isomer Enumerator< 1 %
- Generate 2D Coordinates< 1 %
- R-Group Decomposer< 1 %
- Valence Checker< 1 %
- Speedy SMILES Chiral Centre Count< 1 %
- MMP Calculate Maximum Cuts (RDKit)< 1 %
- Advanced MolConverter< 1 %
- Standardizer< 1 %
- Table Creator< 1 %
- Chunk Loop Start< 1 %
- Concatenate< 1 %
- Column Resorter< 1 %
Joiner< 1 %- Partitioning< 1 %
Column Rename< 1 %- Unpivot< 1 %
- Renderer to Image< 1 %
- Statistics< 1 %
- Extract Table Dimension< 1 %
- Molecule Type Cast< 1 %
- SDF Stripper< 1 %
- Java Snippet (simple)< 1 %
Python Script (1⇒1)< 1 %Python Script (1⇒2)< 1 %- Python Script (legacy)< 1 %
- Molecule to CDK< 1 %
- Element Filter< 1 %
- SMARTS Query< 1 %
- Substructure Search< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit SDF Difference Checker< 1 %
- RDKit Two Component Reaction< 1 %
Views
- This node has no views
Workflows
Links
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.