openmolecules.org

 
Home » DataWarrior » Bug Reports » Structure issues from smiles when opening text files
Structure issues from smiles when opening text files [message #290] Wed, 03 January 2018 21:24 Go to next message
Andrew0
Messages: 5
Registered: August 2015
Junior Member
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
Re: Structure issues from smiles when opening text files [message #294 is a reply to message #290] Mon, 08 January 2018 22:35 Go to previous message
thomas is currently offline  thomas
Messages: 129
Registered: June 2014
Senior Member
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
Previous Topic: Substructure search and stereochemistry
Next Topic: Copy attempt fails, gives error
Goto Forum:
  


Current Time: Fri Apr 20 05:10:25 CEST 2018

Total time taken to generate the page: 0.00440 seconds