openmolecules.org

 
Home » DataWarrior » Bug Reports » Issues with multiple columns of smiles in 5.0.0
Issues with multiple columns of smiles in 5.0.0 [message #443] Tue, 15 January 2019 16:54 Go to next message
MarkG is currently offline  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.
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 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 203
Registered: June 2014
Senior Member
this is already fixed in the source code. An update is in preparation...
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 Go to previous message
thomas is currently offline  thomas
Messages: 203
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
Previous Topic: Trying to build OpenChemLib
Next Topic: evolutionary algorithm
Goto Forum:
  


Current Time: Fri Apr 19 06:22:15 CEST 2019

Total time taken to generate the page: 0.00717 seconds