R-group decomposer issue with double (and triple?) bonds on the scaffold

[Yves Verhaegen]

Hello,

The Indigo 2 R-group decomposer node in KNIME works much much faster than the RDKit R-Group Decomposition node. ....for handling large amounts of data this is quite critical.

However, I have 1 issue with it: when an atom is attached to the scaffold by a double bond (and probably also when attached by a triple bond), for example:

Input chemical: C=C1CCC(CCCCCCC)C1

Scaffold: C1CCCC1

The decomposer generates A=C1CC(A)CC1 as scaffold, and as R-groups:

A-CH3 (which is incorrect, it should be A=CH2)

A- CCCCCCC (this is correct)

I hope I am doing something wrong, or that this could result into a 'quick-fix'.

Thank you in advance for your feedback!

Kind regards,

Yves