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What InChI String Settings Do We Use?
Posted by: Antony Williams in UncategorizedCopyright©2007 Antony Williams
A number of conversations have been going on lately regarding our use of InChI Strings and Keys. Specifically, since we have hundreds of thousands indexed now, and continue to be indexed at about 40,000 per day the ChemSpider InChI identifiers may become the most general proliferating InChIs on the web. There are many settings for InChI. The screenshot below is from the wInChI executable distributed as a part of the standard InChI distribution pack.
We have decided to use the following settings for our generation of InChIs across ChemSpider.
Mobile H Perception ON
Absolute Stereo ON
Isotopic ON
Omit undefined/unknown stereogenic centers and bonds
For those of you interested in InChI, and wondering what we are using as our settings there you go. If we all adopt the same settings then we will be able to connect via our mutual identifiers and help that “semantic web” we are talking about…
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