RGroup Decomposition Using API - enforce ligand equality

Hi,

I'm a little confused about the way in which RGroupDecomposition presents its results if the same R-number appears more than once in the scaffold.

In the documentation for findLigandTableRow() it states that

If there are more Rgroup ligands with the same rgroup index in the query
(e.g. multiple R1 groups) then corresponding ligands will be fused.

This isn't the behaviour I am seeing (JChem 5.4.0.1), e.g. if R1 appears twice in the query, then the output is always of the format

target | query | R1 | R1 | R2...

This is true even if the enforceLigandEquality flag is set to true - you always get two R1 columns even in this case,  containing equivalent ligand molecules; if no such symmetrical decomposition can be found, then no row is output.

I think this is probably a documentation issue more than a code issue - the behaviour seems reasonable, just at variance with the JavaDoc.

Regards,

Ahmed

Is it OK, if you get an answer next week or is it more urgent?

It's not urgent - I think I have managed to figure out the behaviour and implement what I need. I think this is more likely to be a documentation clarification.

Thank you, we will review the corresponding documentation.