| 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  |
thomas
Messages: 715
Registered: June 2014
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Senior Member |
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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).
[Updated on: Mon, 28 October 2019 22:05] Report message to a moderator |
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