RDKit Substructure Counter

This node is used to calculate the number of times a particular query molecule is present in an input molecule. The number of times the query molecule present in the input molecule can be repeated. It is possible to choose the unique number of times the query molecule is present in the input molecule.

Options

Input

RDKit Mol column

The input column with RDKit Molecules.

Input Query Column

The name of the column in second table containing query molecules which will act as substructure for the input molecules

Search

Count Unique Matches Only?

This option is selected if user requires unique matches of the query molecule in an input molecule.

Use chirality

If this is set, information about stereochemistry will be used in the substructure search.

Use enhanced stereochemistry

If this is set, information about enhanced stereochemistry will be used in the substructure search.

Output

Instead of query molecules use names as result header titles (and tags)

Select this option to allow the node to use names specified in the query table as column title for the resulting count columns and tags. If disabled, it will use the SMILES or SMARTS value as title.

Column with names for header titles

If the last option is enabled the column with the query names must be selected here.

Add total hits count column

Select this option to add a column that contains the accumulated hits count of all hits.

New column name for total hits count

If the last option is enabled the name for the new column must be specified here.

Add column with tags for matching queries

Select this option to add a column that contains a collection of all tags (SMILES, SMARTS values or tags taken from header titles column) for the matching queries. This can be useful for further processing.

New column name for tags

If the last option is enabled the name for the new column must be specified here.

Views

Interactive Table View

Displays the data in a table view. Has the capability to show chemical structures in the headers of the substructure count columns.

Workflows

• (3D) Fragment library design workflow v1.1KNIME Hub
• 01_Hitlist_FilterKNIME Hub
• Compound Filters for Drug DesignKNIME Hub
• DrugDiscovery - compound properties predictionsKNIME Hub
• KNIME_Macrocyclic Landscape of SLC TransportersKNIME Hub
• Show all 12 workflows

Links

• No links available

Developers