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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: 233
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]

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