RDKit Substructure Filter

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.

Use chirality

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

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.

Views

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Workflows

• _01_ChemicalLibraryEnumerationKNIME Hub
• (3D) Fragment library design workflowKNIME Hub
• 01_Clustering_and_Interactive_Compound_SelectionKNIME Hub
• 01_Hitlist_FilterKNIME Hub
• 01. Flow VariableKNIME Hub
• Show all 61 workflows

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