Organic Splitter

This node accepts a table with Indigo molecules and splits it into three sets, one with all organic rows, the second with all the rest, the last one gather all the rows with invalid data (with data which cannot be translated into indigo object for some reasons).

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Options

Target column
The column that contains molecules.
Interpret alkali metal salts as inorganic molecules
Conditions defining whether consider alkali metal salts as an organic or not. Yes, by default.
Interpret molecules containing d-block elements as inorganic molecules
Conditions defining whether consider molecules containing d-block elements as an organic or not. Yes, by default.
Input type
Treat input as: a molecule.
Treat X as pseudoatom
Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms.
Ignore stereochemistry errors
Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.

Input Ports

Icon
Table containing molecules.

Output Ports

Icon
Rows with organic molecules.
Icon
Rows with inorganic molecules.
Icon
Rows with invalid data: data cannot be translated into Indigo object

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

  • No workflows found

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

Installation

To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.4

A zipped version of the software site can be downloaded here.

Plugin provider: EPAM Systems, Inc.
Plugin version: 2.1.0.v202411221221
On NodePit since: 2024-12-06
Last update: 2024-12-21
KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!