|
|
|
|
|
Re: Faulty SDF import [message #1095 is a reply to message #1092] |
Fri, 23 October 2020 10:13 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) |
thomas
Messages: 693 Registered: June 2014
|
Senior Member |
|
|
Dear All,
there has been a bug in OpenChemLib regarding open valences of charge atoms in certain situations, which seems to have caused the issue. DataWarrior stores structures in a canonical representation. Therefore, it needs to resolve delocalized bonds into alternating single/double bonds when displaying. Because of the valence bug the charged nitrogen was not seen as having the needed open valence. The bug was fixed Sep. 30 in OpenChemLib, but took till yesterday to materialize in a DataWarrior build.
Thank you all for reporting.
Thomas
[Updated on: Fri, 23 October 2020 10:14] Report message to a moderator
|
|
|