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
- RDKit Fingerprint5 %
- Speedy SMILES Strip Stereochemistry5 %
- Column Filter4 %
- RDKit From Molecule3 %
- Structural Frameworks3 %
- Speedy SMILES Remove Broken Bonds Filter3 %
- Constant Value Column3 %
- InChi3 %
- RDKit Descriptor Calculation3 %
- Speedy SMILES Remove Multicomponent Molecules Filter2 %
Column Rename2 %- Speedy SMILES Clean Charges2 %
- Speedy SMILES De-salt2 %
CSV Writer2 %- String Manipulation2 %
- RDKit Canon SMILES2 %
- Duplicate Row Filter2 %
- Joiner2 %
- Standardizer2 %
- Ungroup2 %
- Molecule Type Cast2 %
- Speedy SMILES Possible Stereoisomer Count1 %
- OpenBabel1 %
RDKit Structure Normalizer1 %- Atom Replacer1 %
- Speedy SMILES Organic Subset Molecules Filter1 %
- Row Filter1 %
- GroupBy1 %
- Advanced MolConverter1 %
- SDF Writer1 %
- RDKit Find Murcko Scaffolds1 %
- RDKit Generate Coords< 1 %
- Speedy SMILES Remove Broken Bonds Splitter< 1 %
- Standardizer< 1 %
- Rule-based Row Splitter< 1 %
- RDKit To Molecule< 1 %
- RDKit Salt Stripper< 1 %
- MCS Scaffold Finder< 1 %
- Speedy SMILES Element Count (C, N, O)< 1 %
- Table Writer< 1 %
- Molecule Properties< 1 %
- Dearomatizer< 1 %
- Molecule Properties< 1 %
- R-Group Decomposer< 1 %
- ICon< 1 %
- Lookup and Add Columns< 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 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 Enumerate Stereoisomers< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- MolConverter< 1 %
- Split Collection Column< 1 %
- Concatenate< 1 %
- Create Bit Vector< 1 %
- Column Auto Type Cast< 1 %
- String Replacer< 1 %
- Extract Table Dimension< 1 %
- MoSS MCSS Molecule Similarity< 1 %
Excel Writer (XLS)< 1 %- CDK to Molecule< 1 %
- Molecule to CDK< 1 %
- Fingerprints< 1 %
- Hydrogen Manipulator< 1 %
- RDKit Add Hs< 1 %
- RDKit Diversity Picker< 1 %
- RDKit One Component Reaction< 1 %
- RDKit To InChI< 1 %
- Feature Remover< 1 %
- Speedy SMILES Remove Dummy Atoms Splitter< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Speedy SMILES Clean Isotope Labels< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- MMP Show Cuttable Bonds (RDKit)< 1 %
- CSV Writer< 1 %
- Cell Splitter< 1 %
- Column Combiner< 1 %
- Column Resorter< 1 %
- Row Splitter< 1 %
Joiner< 1 %- Table Difference Finder< 1 %
- Smiles Directory Writer< 1 %
- Column Filter (legacy)< 1 %
Python Script (1⇒1)< 1 %- Substructure Search< 1 %
- RDKit Aromatizer< 1 %
- RDKit Kekulizer< 1 %
Views
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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 9 workflows
Links
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Developers
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