Vernalis – KNIME Hub

244 results

Go to item

Node / LoopEnd
Benchmark End (Memory Monitoring) (3 ports)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

1
Go to item

Node / Manipulator
Extract Column Properties

Community Nodes Vernalis Miscellaneous
+1

This node extracts the column properties for the selected column(s) to a new table. The new table contains three String columns, …

1
Go to item

Node / Manipulator
List To Set Convertor

Community Nodes Vernalis Collections
+1

This nodes converts any List collection cells in selected columns to Set collection cells. List collections have a defined order,…

1
Go to item

Node / Manipulator
Configurable IF/CASE Switch

Community Nodes Vernalis Flow Control
+1

A configurable IF/CASE switch with changeable port types and varying number of output ports. Output ports can be replaced with Fl…

1
Go to item

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

0
Go to item

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

0
Go to item

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

0
Go to item

Node / Visualizer
1D Kernel Density Plot

Community Nodes Vernalis Plotting (Views)
+1

This node plots a 1D Kernel density function based on an incoming data table

0
Go to item

Node / Visualizer
2D Kernel Density Plot

Community Nodes Vernalis Plotting (Views)
+1

This node plots a 2D Kernel density function based on an incoming data table

0
Go to item

Node / Manipulator
Align to Inertial Principal Axes

Community Nodes Vernalis Chemistry
+1

The node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principa…

0
Go to item

Node / Manipulator
Append Plate Well IDs

Community Nodes Vernalis Miscellaneous
+2

This node appends plate and well IDs to a table. The user selects the plate size and fill direction. The node appends the followi…

0
Go to item

Node / Manipulator
Append to Collection

Community Nodes Vernalis Collections
+1

This node adds the cells from one or more columns to the end of the cells contained within a collection column. Optionally, the s…

0
Go to item

Node / Manipulator
Apply Transforms (RDKit) (Experimental)

Community Nodes Vernalis Matched Molecular Pairs (MMPs)
+1

This node transforms input structures according to the Matched Molecular Pair transforms generated in the incoming table. If a tr…

0
Go to item

Node / LoopEnd
Benchmark End

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (2 ports)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (3 ports)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (Flow Variable)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (Flow Variable) (Memory Monitoring)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (Memory Monitoring)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0
Go to item

Node / LoopEnd
Benchmark End (Memory Monitoring) (2 ports)

Community Nodes Vernalis Testing
+1

This node provides the end of a timing block for monitoring performance of a node or nodes. It needs to be paired with a correspo…

0

Filter

Benchmark End (Memory Monitoring) (3 ports)

Extract Column Properties

List To Set Convertor

Configurable IF/CASE Switch

Speedy SMILES ChEMBL Preprocessing and Benchmarking

Simple Matched Molecular Pairs (MMP) Example

SMARTSViewer Example

1D Kernel Density Plot

2D Kernel Density Plot

Align to Inertial Principal Axes

Append Plate Well IDs

Append to Collection

Apply Transforms (RDKit) (Experimental)

Benchmark End

Benchmark End (2 ports)

Benchmark End (3 ports)

Benchmark End (Flow Variable)

Benchmark End (Flow Variable) (Memory Monitoring)

Benchmark End (Memory Monitoring)

Benchmark End (Memory Monitoring) (2 ports)