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Version 5.0 does not open file with 2 columns of SMILES [message #675]

Mon, 21 October 2019 14:31

edgriffen
Messages: 2
Registered: October 2019
Location: Manchester/UK

Junior Member

Using DW version 5 , on Mac running Mojave 10.14.5, Java updated to 8 Update 231.

this file is not read:

name SMILES1 SMILES2
line1 c1ccccc1 c1ccccc1F
line2 n1ccccc1 n1ccccc1F
line3 [nH]1cccc1 [nH]1cccc1C

attached as test3.txt

Just hangs at 'processing records', then fails to finnish cleaning up.

Just reading the 1st and 2nd or 1st and 3rd columns, both read in fine.

Files attached as test4.txt and test5.txt

Double structure column reads fine on DQ v 4.7.2 - if only I could go back....

Thanks,

Ed

Attachment: test3.txt
(Size: 0.10KB, Downloaded 853 times)
Attachment: test5.txt
(Size: 0.06KB, Downloaded 759 times)
Attachment: test4.txt
(Size: 0.06KB, Downloaded 839 times)

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Re: Version 5.0 does not open file with 2 columns of SMILES [message #676 is a reply to message #675]

Mon, 21 October 2019 20:58

thomas
Messages: 747
Registered: June 2014

Senior Member

thanks for the report. This is fixed in the update due later this year.
You may download a not yet finished early access version on openmolecules.org/datawarrior/dw500x.zip.
This archive contains a few files, which (on the Macintosh) must be copied into
/Applications/DataWarrior.app/Contents/Java

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Re: Version 5.0 does not open file with 2 columns of SMILES [message #683 is a reply to message #676]

Tue, 22 October 2019 11:25

edgriffen
Messages: 2
Registered: October 2019
Location: Manchester/UK

Junior Member

Downloaded version works fine, thanks for the quick response.

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