openmolecules.org Forum: Bug Reports » 3D structure display is lost after hovering over certain structures

Home » DataWarrior » Bug Reports » 3D structure display is lost after hovering over certain structures (3D structure display anomaly)

Show: Today's Messages :: Polls :: Message Navigator

Re: 3D structure display is lost after hovering over certain structures [message #1100 is a reply to message #1097]

Tue, 27 October 2020 12:49

thomas
Messages: 715
Registered: June 2014

Senior Member

Hello Paul,

thank you for that clear report and the sample file. With that I could quickly find the problem and fix it.
The issue was the following: The 3D-coordinate encoding includes a value for the 'average bond length' to properly scale
a molecule after decoding and assigning relative atom coordinates. In a special case, where hydrogen coordinates
are included in the encoding, the average bond length was still calculated from non-hydrogen atoms only, which failed
in molecules that have no bonds between non-hydrogen as HI. For these molecules H-I distance are still not correct, if
3D-coordinates are not freshly calculated. But they are displayed correctly now and don't crash the 3D-viewer.

The bug is fixed in todays update of DataWarrior's development version.

Thomas

Report message to a moderator

[Message index]

		3D structure display is lost after hovering over certain structures By: plkx on Mon, 26 October 2020 19:36
		Re: 3D structure display is lost after hovering over certain structures By: thomas on Tue, 27 October 2020 12:49
		Re: 3D structure display is lost after hovering over certain structures By: Paul on Tue, 27 October 2020 17:41

Previous Topic:	Faulty SDF import
Next Topic:	problem in running DataWarrior on MacBook Pro

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Nov 22 19:50:51 CET 2024

Total time taken to generate the page: 0.04313 seconds