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Vernalis
ChEMBL Benchmarking CYP-Inhibition MMP MMPA
+13
  1. Workflow
    SMARTSViewer Example
    Vernalis SMARTSViewer
    This workflow demonstrates a simple use case of rendering SMARTs strings sketched by a user in the MarvinSketch node using the SM…
    knime > Examples > 99_Community > 04_Vernalis > 02_SMARTSViewer
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  2. Workflow
    Simple Matched Molecular Pairs (MMP) Example
    Matched Molecular Pairs MMP MMPA
    +4
    This workflow provides a simple example of generating matched molecular pairs (MMPs) from a set of compounds and using them to pr…
    knime > Examples > 99_Community > 04_Vernalis > 03_Simple_MMP_Example
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  3. Workflow
    Speedy SMILES ChEMBL Preprocessing and Benchmarking
    Vernalis Speedy SMILES Benchmarking
    +3
    This workflow demonstrates the use of the Vernalis Speedy SMILES nodes to pre-process and filter a table of molecules from ChEMBL…
    knime > Examples > 99_Community > 04_Vernalis > 05_Speedy_SMILES_ChEMBL_Preprocessing_Benchmarking
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  4. Node / Manipulator
    Speedy SMILES Enumerate Stereoisomers
    Community Nodes Vernalis Speedy SMILES
    +2
    This node enumerates all possible options of all explicitly defined stereocentres. Where '@' or '@@' has been used as shorthand f…
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  5. Node / Manipulator
    Speedy SMILES Invert Stereochemistry
    Community Nodes Vernalis Speedy SMILES
    +2
    This node inverts explicitly defined tetrahedral or allenyl stereocentres. Where '@' or '@@' has been used as shorthand for OH1, …
    0
  6. Node / Manipulator
    Speedy SMILES Replace Dummy Atom
    Community Nodes Vernalis Speedy SMILES
    +2
    This node replaces dummy atoms with an alternative supplied element symbol. No validation of the element symbol is carried out be…
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  7. Node / Manipulator
    Speedy SMILES Strip Double Bond Geometry
    Community Nodes Vernalis Speedy SMILES
    +2
    This node strips out explicitly defined double bond geometries This node was developed by Vernalis Research . For feedback and mo…
    0
  8. Node / Manipulator
    Speedy SMILES Strip Stereochemistry
    Community Nodes Vernalis Speedy SMILES
    +2
    This node strips out explicitly defined stereocentres, defined using '@' or '@@' or the @OH1, @AL2 etc designations This node was…
    0
  9. Node / Manipulator
    Speedy SMILES Charge Count
    Community Nodes Vernalis Speedy SMILES
    +2
    This node returns the charge count(s) of a SMILES Cell. This node was developed by Vernalis Research . For feedback and more info…
    0
  10. Node / Manipulator
    Speedy SMILES Chiral Centre Count
    Community Nodes Vernalis Speedy SMILES
    +2
    This node returns the explicitly-defined chiral centre count of a SMILES Cell. This node was developed by Vernalis Research . For…
    0
  11. Node / Manipulator
    Speedy SMILES Component Count
    Community Nodes Vernalis Speedy SMILES
    +2
    This node returns the ring count of a SMILES Cell. This node was developed by Vernalis Research . For feedback and more informati…
    0
  12. Node / Manipulator
    Speedy SMILES Dummy Atom Count
    Community Nodes Vernalis Speedy SMILES
    +2
    This node returns the dummy atom count (i.e. '*', '[*]', '[3*]' etc) of a SMILES Cell. This node was developed by Vernalis Resear…
    0
  13. Node / Manipulator
    Speedy SMILES Remove f-block Metal-containing Molecules Splitter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows with molecules containing f-block metals This node was developed by Vernalis Research . For feedback and m…
    0
  14. Node / Manipulator
    Speedy SMILES Remove Multicomponent Molecules Filter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows which contain multi-component molecules This node was developed by Vernalis Research . For feedback and mo…
    0
  15. Node / Manipulator
    Speedy SMILES Remove Multicomponent molecules Splitter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows which contain multi-component molecules This node was developed by Vernalis Research . For feedback and mo…
    0
  16. Node / Manipulator
    Speedy SMILES Remove p-block Metal-containing Molecules Filter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows with molecules containing p-block metals This node was developed by Vernalis Research . For feedback and m…
    0
  17. Node / Manipulator
    Speedy SMILES Remove p-block Metal-containing Molecules Splitter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows with molecules containing p-block metals This node was developed by Vernalis Research . For feedback and m…
    0
  18. Node / Manipulator
    Speedy SMILES Remove s-Block Metal-containing Molecules Filter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows with molecules containing s-block metals This node was developed by Vernalis Research . For feedback and m…
    0
  19. Node / Manipulator
    Speedy SMILES Remove s-Block Metal-containing Molecules Splitter
    Community Nodes Vernalis Speedy SMILES
    +2
    This node removes rows with molecules containing s-block metals This node was developed by Vernalis Research . For feedback and m…
    0
  20. Node / Manipulator
    Speedy SMILES Clean Bonds
    Community Nodes Vernalis Speedy SMILES
    +2
    This node cleans unecessary bonds: Single bonds - only retained then they are between two aromatic atoms Aromatic bonds - all rem…
    0