| Structure issues from smiles when opening text files [message #290] |
Wed, 03 January 2018 21:24  |
Andrew0
Messages: 19
Registered: August 2015
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Junior Member |
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Thomas,
I have run into an issue after updating DataWarrior to the latest version when importing text files. When I import a text file that contains more than 500 rows, something happens with the SMILES data for each row. Many of the rows just display nothing where a structure should be present.
I have attached two text files, one with 500 rows and one with 501. The first file imports properly, while the second file has many empty structure cells.
For reference, I am using the 4.7.1 32-bit Windows installation, and I have previously imported larger files (3000 rows) without running into any similar issues.
As always, thanks for your work on this tool!
Andrew
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| Re: Structure issues from smiles when opening text files [message #294 is a reply to message #290] |
Mon, 08 January 2018 22:35  |
thomas
Messages: 715
Registered: June 2014
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Senior Member |
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Dear Andrew,
thank you very much for the detailed bug analysis and report. I have found and corrected the problem in the source code. With more than 500 rows SMILES parsing switches from single thread to a multi-thread approach. Unfortunately, a molecule buffer was erroneously shared by those threads leading to unpredictable results. Since this is a severe problem, I will release an update in the next days...
Thomas
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