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Error on attempting to generate conformers [message #1705] Thu, 25 August 2022 00:08 Go to next message
Paul is currently offline  Paul
Messages: 16
Registered: May 2019
Location: United States
Junior Member
Hello Everyone

In the midst of attempting to solve one problem, I discovered this one.

After downloading and installing the most recent official release and development versions of DataWarrior, I receive the error

"Uncaught Exception:chemaxon/formats/MolFormatException" on attempting to generate conformers.

This error occurs on files for which conformers were successfully generated earlier today (using an earlier Data Warrior version) on Windows 10 64-bit.

I tried several variations without success, e.g. structures from a smiles.txt file, an SDF with no smiles but a 2D structure table, and DWAR files for which conformer generation succeeded earlier today.

Conformer generation performs as expected using the most recent official release version of Data Warrior (to which I've returned).

Best Regards and Thanks,

Paul

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Re: Error on attempting to generate conformers [message #1708 is a reply to message #1705] Sat, 27 August 2022 12:14 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 648
Registered: June 2014
Senior Member
Hi Paul,

many thanks for reporting this serious issue. I was not aware of it, because I always tested with the capka.jar file in my classpath, which provides chemaxon pKa calculation. I had slightly changed the way, how that file would be recognized and used, which caused the problem. I have fixed and tested now with and without capka.jar.

Now conformer and property calculation work again in the newest dev version...

Thomas

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Re: Error on attempting to generate conformers [message #1713 is a reply to message #1708] Mon, 29 August 2022 17:18 Go to previous message
Paul is currently offline  Paul
Messages: 16
Registered: May 2019
Location: United States
Junior Member
Thanks to you and to all who improve and make DataWarrior available.

Paul

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