This node desalts SMILES strings by splitting into their individual components and counting the number of heavy atoms in each component. The component(s) with the most heavy atoms (HAC) are kept. In the event of more the 1 component having the same HAC, then the behaviour depends on the Tie-break settings
NB This is a crude but fast algorithm. Certain cases (e.g. 'C1.C1') may give erroneous results. Such cases can be detected using the 'Speedy SMILES Remove Broken Bonds' filter or splitter node
This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com
Options
Column Settings
Tie-break behaviour
Popular Successors
- Speedy SMILES Strip Stereochemistry5 %
- MolConverter3 %
- RDKit From Molecule3 %
- Structural Frameworks3 %
- InChi3 %
- Speedy SMILES Remove Broken Bonds Filter3 %
- Constant Value Column3 %
- Molecule Type Cast3 %
- Speedy SMILES Remove Multicomponent Molecules Filter2 %
- Speedy SMILES Clean Charges2 %
CSV Writer2 %- Duplicate Row Filter2 %
- Column Filter2 %
- GroupBy2 %
- String Manipulation2 %
- Standardizer2 %
- Speedy SMILES De-salt2 %
Row Filter (deprecated)2 %- Joiner2 %
Column Rename2 %- Ungroup2 %
- RDKit Canon SMILES2 %
- RDKit Descriptor Calculation2 %
- RDKit Fingerprint2 %
- Atom Replacer2 %
- Speedy SMILES Possible Stereoisomer Count2 %
- Speedy SMILES Organic Subset Molecules Filter2 %
- OpenBabel2 %
RDKit Structure Normalizer2 %- Advanced MolConverter1 %
- SDF Writer1 %
- RDKit Find Murcko Scaffolds1 %
- MCS Scaffold Finder< 1 %
- Speedy SMILES Element Count (C, N, O)< 1 %
- Speedy SMILES Remove Broken Bonds Splitter< 1 %
- Standardizer< 1 %
- Table Writer< 1 %
- Rule-based Row Splitter< 1 %
- RDKit Generate Coords< 1 %
- RDKit To Molecule< 1 %
- RDKit Salt Stripper< 1 %
- Molecule Properties< 1 %
- Dearomatizer< 1 %
- Feature Remover< 1 %
- Molecule Properties< 1 %
- R-Group Decomposer< 1 %
- ICon< 1 %
- Speedy SMILES Chiral Centre Count< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Speedy SMILES Ring Count< 1 %
- Speedy SMILES Explicit Chirality Filter< 1 %
- Speedy SMILES Remove Dummy Atoms Filter< 1 %
- Speedy SMILES Remove Dummy Atoms Splitter< 1 %
- Speedy SMILES Remove f-block Metal-containing Molecules Splitter< 1 %
- Speedy SMILES Remove p-block Metal-containing Molecules Splitter< 1 %
- Speedy SMILES Remove Multicomponent molecules Splitter< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Speedy SMILES Clean Isotope Labels< 1 %
- Speedy SMILES Enumerate Stereoisomers< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- MMP Show Cuttable Bonds (RDKit)< 1 %
- Split Collection Column< 1 %
- CSV Writer< 1 %
- Concatenate< 1 %
- Create Bit Vector< 1 %
- Cell Splitter< 1 %
- Column Auto Type Cast< 1 %
- Column Combiner< 1 %
- Column Resorter< 1 %
Row Splitter (deprecated)< 1 %Joiner< 1 %- String Replacer< 1 %
- Table Difference Finder< 1 %
- Extract Table Dimension< 1 %
- Smiles Directory Writer< 1 %
- MoSS MCSS Molecule Similarity< 1 %
Excel Writer (XLS)< 1 %- Column Filter (legacy)< 1 %
Python Script (1⇒1)< 1 %- CDK to Molecule< 1 %
- Molecule to CDK< 1 %
- Fingerprints< 1 %
- Hydrogen Manipulator< 1 %
- Substructure Search< 1 %
- RDKit Add Hs< 1 %
- RDKit Aromatizer< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Kekulizer< 1 %
- RDKit One Component Reaction< 1 %
- RDKit To InChI< 1 %
Views
- This node has no views
Workflows
00_SetupKNIME Hub- 03_Simple_MMP_ExampleKNIME Hub
- 04_Databased_MMP_ExampleKNIME Hub
- 04_Matched Molecular PairsKNIME Hub
- 04_Matched Molecular PairsKNIME Hub
- Show all 10 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.