Reaction Automapper

Options

Target Column

The column that contains the reactions.

Append Column

Appends a new reaction column (with the name as specified in the text field) if checked, replaces the original column otherwise.

Mode

• discard : discards the existing mapping entirely and considers only the existing reaction centers (the default)
• keep : keeps the existing mapping and maps unmapped atoms
• alter : alters the existing mapping, and maps the rest of the reaction but may change the existing mapping
• clear : removes the mapping from the reaction

Ignore charges

Skips atom charges from input structures.

Ignore isotopes

Skips atom isotopes from input structures.

Ignore radicals

Skips atom radicals from input structures.

Ignore valence

Skips atom valence from input structures.

Input type

Treat input as: a reaction, a query reaction.

Output reaction type

Result reaction column type.

Input type

Treat input as: a reaction, a query reaction.

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 query reaction as SMARTS

Treat string input for reaction as SMARTS.

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