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bug: 3D coordinate saving causes crash [message #929]

Sat, 30 May 2020 23:56

richards99
Messages: 42
Registered: May 2020
Location: UK

Member

Hi,
If the data table of structures have 3D coordinates available, except for a couple of structures, if you then go to save the structures out as an SDF and in the export box choose to use 3D coordinates if available, it causes DataWarrior to crash.

Simon.

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Re: bug: 3D coordinate saving causes crash [message #940 is a reply to message #929]

Fri, 05 June 2020 16:18

thomas
Messages: 745
Registered: June 2014

Senior Member

Thank you for reporting precisely. This will be fixed in the next release.

Thomas

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Re: bug: 3D coordinate saving causes crash [message #1052 is a reply to message #940]

Mon, 24 August 2020 22:12

mpilipp
Messages: 1
Registered: August 2020
Location: United States

Junior Member

It would also be very good if all of the compounds in the database could be saved in the 3D format, as sdf files.

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Re: bug: 3D coordinate saving causes crash [message #1057 is a reply to message #1052]

Wed, 26 August 2020 12:09

thomas
Messages: 745
Registered: June 2014

Senior Member

I am not sure, whether I understand correctly. If you save as SD-File with 3D-coords, then all compounds are saved, aren't they?

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