RDKit R Group Decomposition0 ×

RDKit Nodes for Knime version 3.4.0.v201807311105 by NIBR

Does an R group decomposition for an input RDKit Mol column.

Options

RDKit Mol column: The column containing molecules
Core SMARTS: A SMARTS describing the core to use.

Input Ports

: Data with SMILES or RDKit Molecule column

Output Ports

: Table with R groups added

Best Friends (Incoming)

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RDKit Molecule Substructure Filter (1) Manipulator
RDKit To Molecule (1) ManipulatorStreamable
RDKit Substructure Filter (1) Manipulator
Advanced MolConverter (0)
MolConverter (0) ManipulatorStreamable
Table Column to Variable (0) Other
Reference Row Filter (0) Manipulator
Joiner (0) Manipulator
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Best Friends (Outgoing)

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Workflows

06_Find_Scaffolds_And_Sidechains

Update Site

To use this node in KNIME, install RDKit Nodes for Knime from the following update site:

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