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Indigo extensions for KNIME Workbench version 2.0.0.v201603210922 by EPAM Systems, Inc.

This node accepts a table with molecules and splits it into three sets, the first one with all rows that satisfy the specified conditions, the second - with all the rest except rows with invalid data, the last one gathers 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.
Append column
Name for the new column that contains weights/masses corresponding to molecules.
Сriterion
The weight function to be used on Indigo molecules for comparsion.
Bounds
The lower and upper bounds that need to be specified for the weight filter.
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

Table containing molecules.

Output Ports

Rows with molecules that satisfy the specified conditions.
Rows with molecules that do not satisfy the specified conditions.
Rows with invalid data: data cannot be translated into Indigo object.

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Update Site

To use this node in KNIME, install Indigo extensions for KNIME Workbench from the following update site:

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