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Issues with multiple columns of smiles in 5.0.0 [message #443]

Tue, 15 January 2019 16:54

MarkG
Messages: 1
Registered: January 2019

Junior Member

It looks like 5.0.0 has issues opening text files with multiple smiles columns. At least, I'm having an issue with the below.

SMILES smiles2
Cc1ccccc1 OCCC
Cc1ccccc1 OCC
Cc1ccccc1 OC

If I copy/paste 'with header row', 5.0.0 hangs on my machine.

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Re: Issues with multiple columns of smiles in 5.0.0 [message #447 is a reply to message #443]

Wed, 16 January 2019 23:41

thomas
Messages: 731
Registered: June 2014

Senior Member

this is already fixed in the source code. An update is in preparation...

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Re: Issues with multiple columns of smiles in 5.0.0 [message #448 is a reply to message #447]

Thu, 17 January 2019 18:51

thomas
Messages: 731
Registered: June 2014

Senior Member

Until there will be a full new version upgrade, I publish frequent intermediate DataWarrior builds with fixes of known bugs, which can be downloaded from this website. These are just the DataWarrior.exe file for Windows and the datawarrior.jar file for Linux and MacOS. To update, just replace these files. The links to these files are: openmolecules.org/datawarrior/dw500win.zip and openmolecules.org/datawarrior/dw500x.zip, respectively.

The current files include fixes for this two-column-smiles bug and some other small issues. It also contains a new column filter hiding columns instantly based on column names.

Thomas

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