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Re: Faulty SDF import [message #1095 is a reply to message #1092]

Fri, 23 October 2020 10:13

thomas
Messages: 715
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]

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[Message index]

		Faulty SDF import By: richards99 on Mon, 19 October 2020 11:30
		Re: Faulty SDF import By: richards99 on Mon, 19 October 2020 11:32
		Re: Faulty SDF import By: nbehrnd on Wed, 21 October 2020 09:15
		Re: Faulty SDF import By: richards99 on Wed, 21 October 2020 11:54
		Re: Faulty SDF import By: nbehrnd on Thu, 22 October 2020 12:28
		Re: Faulty SDF import By: thomas on Fri, 23 October 2020 10:13

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