Bug in R group decomposer node?

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1

Hi,

I've noticed that when certain substitution positions are not always occupied, that it can happen that the same position gets different indices in different molecules. I took a screenshot to illustrate. The last molecule has an R2 at the R1 position in other molecules and the R3 should probably be R4.

This makes it diffucult to perform additional analyses. Is this something that can be fixed? This also brings me to another question, would it be possible to have an option to show unsubstituted positions as either H or as an empty cell?

Thanks,

Natasja

2

Hello,

It is not a bug. If you turn the last molecule upside down, the R2 and R3 groups will be on the correct side. The algorithm tryes to minimize the number of groups, therefore, it does not create the group R4 in this example.

The option to show unsubstituted positions as either H or as an empty cell should be usefull. We will add it in an upcoming release.

With best regards,

Alexander

GGA Software

3

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