Issue #13 resolved

InChI generation error

Anonymous created an issue

InChI generation error where SMILES and CML descriptions are created for: Ammonium 3,13,16,19,22-pentaoxo-5,8,11-triaza-2,14,15,20,21-pentaoxa-1-ytterbatetracyclo[6.6.3.3{1,5}.3{1,11}]tricosane hydrate

Comments (2)

  1. Daniel Lowe repo owner

    Thanks for the bug report. The SMILES/CML were strictly wrong as they used the wrong symbol for Ytterbium (they used Yt but it should be Yb). I've corrected this bug which effected the "ytterba" and "ytterbonia" tokens. The incorrect symbol came from a mistake in the 2004 draft IUPAC recommendations (http://old.iupac.org/reports/provisional/abstract04/BB-prs310305/Appendix1.pdf) which I've reported back so hopefully it should be fixed in the final recommendations.

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