InChI tautomeric region inconsistency for S and P atoms as center

[gblanke02]

This paper come from David Lowe, who works for Ian Bruno at the CCDC. The inconsistency relates to the complexity of the scheme for deciding whether to express charges by adding charge or by adding protons. The Technical Manual is very complicated at this point, and highlights some errors that need to be addressed. The underlying issue may well be that most non-carbon elements were not considered in very much detail. Once in a while this causes problems.

In the short term, we can address this by collecting examples and quietly worrying about them. In the longer term, this might be a part of a more rigorous treatment of non-carbon elements, together with a discussion about the right level of tautomerism for a standard InChI.

Best wishes

Jonathan

InChI inconsistency example 2.docx

[schatzsc]

Implicit hydrogens are evil ;-)