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- Exclude function in the structure filter does not work with 2 exclude groups [message #696] Mon, 28 October 2019 00:53 Go to next message
Xavien is currently offline  Xavien
Messages: 1
Registered: October 2019
Junior Member
Hello forum,

I am not sure if I should post this in the bug reports or just in the functionality subforum but I have the following problem.
I have a database of around 1800 molceules and I try to specificall look for amines while filtering out alpha and beta aminoacids. In the structure filter search I tried exluding -R(N,O,S) and =O as this would indicate a carboxylgroup or carboxyl derivatives.
The problem is that it still shows aminoacids after i used the filter with the exclude groups. I suspect it has to do with trying to use two exclude groups as there is no problem if I want to exclude a single group.

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- Re: Exclude function in the structure filter does not work with 2 exclude groups [message #697 is a reply to message #696] Mon, 28 October 2019 22:03 Go to previous message
thomas is currently offline  thomas
Messages: 730
Registered: June 2014
Senior Member
Good question. The exclude group logic was indeed not very intuitive in version 5.0.0. If atoms of two independent groups were marked as exclude group (e.g. as in the image below), then they were still considered as one group. Thus, an initial substructure match was refused only, if all exclude atoms were found extending the match of the non-exclude atoms.

Recently the handling was updated, such that if at least one of multiple disconnected exclude groups is found, then the substructure match is not considered a match anymore. In the example below the nitrogen atom is considered a match only, if it is neither part of an alpha-, nor a beta-amino-acid-derivative.

An official update is due around the end of the year, but beta-updates are available now: openmolecules.org/datawarrior/dw500win.zip (for Windows) and dw500x.zip (for Linux and Mac).

index.php?t=getfile&id=130&private=0

[Updated on: Mon, 28 October 2019 22:05]

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