Reaction SMIRKS interpretation

Community Extensions
1

When using the query reaction to indigo node, followed by the combinatorial reaction enumeration node, intramolecular reactions (specified as in the third line of the table below) cause the reaction enumeration node to fail, with the error:

"Number of reactants is not equal to the number of inputs"

This would appear to be a problem with the way intramolecular reactions are interpreted.  Please could it be fixed to match the behaviour specified at http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html, and summarised below:

Reaction SMARTS expression Match behavior
C(=O)O.OCC>>C(=O)OCC.O Matches esterifications
(C(=O)O).(OCC)>>C(=O)OCC.O Matches intermolecular esterifications
(C(=O)O.OCC)>>C(=O)OCC.O Matches intramolecular esterifications (lactonizations)

Thanks

 

Steve

2

Hello, Steve

Thank you for your feedback.

Yes, in current Indigo version such behavior supported by substructure matcher, but not by reaction product enumerator.
We will try to add support of this feature in the next version.

Best regards, Andrey

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