0 ×

RDKit Substructure Filter

RDKit Nodes for Knime version 4.0.0.v201912021105 by NIBR

Applies a substructure filter to an input RDKit Mol column. The substructure query is given as a single SMARTS pattern. Molecules that match the pattern appear in the first output table, molecules that don't match appear in the second output table.

Options

RDKit Mol column
The column containing the molecules
SMARTS query
A SMARTS string describing the query.
Do exact match
If this is set, only molecules containing the same number of atoms as the substructure query can match. This isn't exactly equivalent to an exact structure match, because query features in the query molecule can still be used, but it's close.
Match handling
Specify here, if an additional column with details about the match shall be added. It is possible to add the Atom List of the First Match or of all matches (overlaps possible).
Column name for matching atom list
The column name of the for the atom list column, if enabled.

Input Ports

Table with RDKit molecules

Output Ports

Molecules matching the substructure query
Molecules not matching the substructure query

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install RDKit KNIME integration from the following update site:

KNIME 4.1
Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.

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.