openmolecules.org

 
Home » DataWarrior » Bug Reports » Stereoisomers conformer generation and Inchikeys
Re: Stereoisomers conformer generation and Inchikeys [message #1403 is a reply to message #1398] Tue, 21 September 2021 00:39 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 646
Registered: June 2014
Senior Member
Many thanks to Norwid and Mattia for pointing out the discrepancies of created Inchis and Inchi-Keys with the ones produced by OpenBabel and also for providing a test data set. The issues were mainly caused by a bug in the conversion of the tetrahedral stereo configuration for the jni-inchi (1.0.3) library from 2010 that DataWarrior used to create inchis. During the recent days DataWarrior was updated to using a new open-source project jna-inchi from Daniel Lowe, which is based on the inchi-trust code 1.0.6 from 2020. The stereo issues have also been fixed. The current development update contains all fixes and a new jniinchi.jar (which actually is the jnainchi.jar). The dev update link appears on the download page after checking the 'Read and Understood' checkbox.
 
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: partially defunct marker transparency
Next Topic: Problems with opening hyperlinks under Linux
Goto Forum:
  


Current Time: Fri Mar 29 09:09:49 CET 2024

Total time taken to generate the page: 0.07531 seconds