openmolecules.org

 
Home » DataWarrior » Bug Reports » Stereoisomers conformer generation and Inchikeys
Re: Stereoisomers conformer generation and Inchikeys [message #1398 is a reply to message #1391] Tue, 14 September 2021 09:01 Go to previous messageGo to previous message
nbehrnd is currently offline  nbehrnd
Messages: 240
Registered: June 2019
Senior Member
An improvement is on the way. Based on a separate exchange, Thomas mentioned the assignments of InChI/InChiKey provided by DataWarrior are revised and, where necessary, are going to be corrected.

For the moment, alternatives may be the online conversion of individual of structures,[1] or one of the reference implementations distributed by the InChI Trust[2] which, by a command like

./inchi-1 test.sdf -AuxNone -Tabbed -Key

write InChI and InChIKeys of structures in test.sdf into a tabulator separated .txt file.

Norwid

[1], examples
http://www.cheminfo.org/Chemistry/Cheminformatics/Generate_I nChI/index.html
https://chemdrawdirect.perkinelmer.cloud/js/sample/index.htm l# (Structure -> Get InChI)

[2] https://www.inchi-trust.org/downloads/

[Updated on: Sun, 19 September 2021 11:32]

Report message to a moderator

[Message index]
 
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:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Wed Mar 04 04:58:30 CET 2026

Total time taken to generate the page: 0.00755 seconds
openmolecules.org