it IS a one way generation

]]>I know there’s a method on http://www.chemspider.com/inchi.asmx which does that based on lookup of InChI keys in Chemspider. But I understand there is no direct algorithm to do this, as the InChI key generation is a one way transformation? ]]>

InChIKey is working as expected.

]]>http://www.ccl.net/cgi-bin/ccl/message-new?2007+09+10+001

The paper I had in mind was written already in 1994 by WDI, the multi-lingual cheminformatics guru

Article (ig94) Ihlenfeldt, W. D. & Gasteiger, J. Hash Codes for the Identification and Classification of Molecular Structure Elements J. Comp. Chem., 1994, 15, 793-813.

In general, any hashing identifier might run into collision problems, this is exactly a reason why they have to be designed. The purpose of hashing is a fast indexing and reducing the collitions, not necessarily to avoid them completely. In other words, creating globally optimal hashing identifiers is an optimization or statistics problem, which has to be solved by some smart computer scientists or mathematicians.

]]>Joerg – can you comment more on the “statistical analysis”?

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