Standardizer is a structure canonicalization tool in JChem for converting molecules from different sources into standard representational forms. Standardizer can automate the identification of mesomers and tautomers and can be used for counter-ion removal.
Options
Popular Successors
- Column Filter6 %
- Standardizer5 %
- Advanced MolConverter5 %
- RDKit Canon SMILES4 %
- H Bond Donor/Acceptor4 %
- Uni Reactor3 %
Row Filter (deprecated)3 %Row Splitter (deprecated)2 %- Joiner2 %
- Parallel Chunk End2 %
- MolExporter2 %
- MolSearch2 %
- Split Into Fragments2 %
- MolConverter2 %
- pKa2 %
- Constant Value Column2 %
- Reference Row Splitter2 %
- String Manipulation2 %
- Bi Reactor (By Input)1 %
- Chemical Terms1 %
- Elemental Analysis1 %
- Sorter1 %
- ECFP/FCFP1 %
- JChem Update1 %
- Major Microspecies1 %
- MolSimilarity1 %
- Stereoisomers1 %
- Structure Checker1 %
Loop End1 %- Concatenate1 %
- GroupBy1 %
Joiner1 %- Rule-based Row Splitter1 %
- SDF Writer1 %
- OpenBabel1 %
- RDKit Descriptor Calculation1 %
- RDKit From Molecule1 %
- RDKit Fingerprint1 %
- Speedy SMILES Component Count< 1 %
- logD< 1 %
- logP< 1 %
- Chunk Loop Start< 1 %
- Column Resorter< 1 %
- Reaction Splitter< 1 %
- Bi Reactor< 1 %
- Reactor< 1 %
- Screen3D< 1 %
- Topology Analysis< 1 %
Concatenate (Optional in)< 1 %Column Rename< 1 %- BCUT< 1 %
- Maccs Fingerprint< 1 %
- RowID< 1 %
- Rule-based Row Filter< 1 %
- RDKit Molecule Substructure Filter< 1 %
- InChi< 1 %
- Molecule Properties< 1 %
- Reaction Builder< 1 %
- Standardizer< 1 %
- Substructure Matcher< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- Apply Transforms (RDKit) (Experimental)< 1 %
- Inject Column Properties< 1 %
- 3D Alignment< 1 %
- Bemis-Murcko< 1 %
- Conformers< 1 %
- Isoelectric Point< 1 %
- JChem External Tool 1:1< 1 %
- Markush Enumeration< 1 %
- Polar Surface Area< 1 %
- R-group Composition< 1 %
- R-group Decomposition< 1 %
- Aqueous Solubility< 1 %
- Split Reaction< 1 %
- Tautomers< 1 %
- MarvinView< 1 %
- Java Snippet< 1 %
- Loop End (Column Append)< 1 %
- Auto-Binner< 1 %
- Duplicate Row Filter< 1 %
Column Filter< 1 %- HiLite Row Splitter< 1 %
- Reference Row Filter< 1 %
- Missing Value< 1 %
- Number Rounder< 1 %
- Renderer to Image< 1 %
- Rule Engine< 1 %
CASE Switch Data (End)< 1 %- Molecule Type Cast< 1 %
- SDF Extractor< 1 %
- Counter Generation< 1 %
- Java Snippet (simple)< 1 %
- Element Filter< 1 %
- Fingerprints< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit One Component Reaction< 1 %
- RDKit To InChI< 1 %
- RDKit Two Component Reaction< 1 %
Views
- This node has no views
Workflows
canSARchemKNIME Hub- Chemical_data_ML_ChemAxonKNIME Hub
- Drug Discovery WorkflowKNIME Hub
- Evotec_Covalent_Processing_forGoldKNIME Hub
- Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
- Show all 9 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.