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 Predecessors
- Molecule Type Cast12 %
Column Rename5 %- Canonical SMILES4 %
- OpenBabel3 %
- RDKit Canon SMILES3 %
- Math Formula3 %
- Speedy SMILES Strip Stereochemistry3 %
- CSV Reader3 %
- File Reader3 %
Row Filter (deprecated)2 %- Rule-based Row Splitter2 %
- SDF Reader2 %
- Molecular Properties2 %
- Speedy SMILES Remove Broken Bonds Filter2 %
- Speedy SMILES De-salt2 %
- MMP Molecule Fragment (RDKit)2 %
- RDKit From Molecule2 %
- Rule-based Row Filter2 %
- Molecule to CDK2 %
- RDKit Descriptor Calculation2 %
- RDKit Molecule Substructure Filter2 %
- Excel Reader2 %
CSV Reader2 %- Column Filter2 %
- Reference Row Splitter1 %
- GroupBy1 %
- CDK to Molecule1 %
- MolConverter1 %
Joiner1 %- RDKit Substructure Filter1 %
- Table Creator< 1 %
- Row Sampling< 1 %
- Speedy SMILES Remove Multicomponent molecules Splitter< 1 %
- Concatenate< 1 %
- Missing Value< 1 %
- Smiles Directory Reader< 1 %
- Table View (JavaScript)< 1 %
- Speedy SMILES Organic Subset Molecules Filter< 1 %
- RDKit SMILES Headers< 1 %
Table Reader< 1 %- Speedy SMILES Charge Count< 1 %
- Speedy SMILES Component Count< 1 %
- Speedy SMILES Explicit Chirality Splitter< 1 %
- Speedy SMILES Remove Dummy Atoms Filter< 1 %
- Speedy SMILES Remove d-Block Metal-containing Molecules Filter< 1 %
- Speedy SMILES Remove Multicomponent Molecules Filter< 1 %
- Speedy SMILES Organic Subset Molecules Splitter< 1 %
- Speedy SMILES Clean Charges< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Fingerprint From String< 1 %
- PDB SMILES Query< 1 %
File Reader< 1 %Row Splitter (deprecated)< 1 %Column Filter Configuration< 1 %- RDKit Remove Hs< 1 %
- RDKit Salt Stripper< 1 %
- CIR< 1 %
- Speedy SMILES Possible Stereoisomer Count< 1 %
- Joiner< 1 %
- RDKit To Molecule< 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 10 workflows
Links
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Developers
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