Substructure Match Counter

Options

Target molecule column

The column that contains molecule structures.

Query molecule column

The column that contains the query molecule.

New column name

Name of the new column with the counter(s) to append.

Uniqueness

• By atoms: "CCC" matches "C1CC1" once
• By bonds: "CCC" matches "C1CC1" three times
• None: "CCC" matches "C1CC1" six times

Highlight all matches

Highlight matches in the input structure (available only in "uniqueness by atoms" mode).

Append column

Append a new column with highlighted structures (of not set, the original column is modified).

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.

Treat input query string as SMARTS

Treat input string to create a query as SMARTS.

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