Naming of polycyclic ring structures seems to provide unexpected structures

Issue #46 new
Anonymous created an issue

The structures provided for known compounds such as 8,9-dihydro-2H,7H-2,9a-diaza-benzo[cd]azulene-1,6-dione and (7-methyl-7,8-dihydro-2H-1,6,9-trioxa-9a-borabenzo[cd]azulen-2-yl)methanamine generate unexpected structures.

Comments (1)

  1. Daniel Lowe repo owner

    Thanks for the bug report, this issue arises from not all ways of laying out the fused-ring system on an idealised grid being considered (5/7 membered rings are difficult as they can be laid out in multiple ways, and the algorithm prefers to start laying out from a ring with only 1 fused bond, which is not possible in this system). I'll prioritise fixing it as the fact that it gives incorrect numbering is indeed a major bug.

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