Ring identification

case...@live.ca

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Feb 29, 2012, 4:09:00 PM2/29/12

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Greetings!

I have molecules generated from the following two smiles strings:
c1c2CC(C)Cc2ccc1
c1cccc2c1CC(C2)C

Iterating through the rings of each of these molecules (min. vertices
= 3, max vertices = 10), the first returns 3 rings while the second
returns 5 rings. I'm wondering, why is this?

I'm currently using version 1.1 beta5.

case...@live.ca

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Mar 3, 2012, 5:49:37 PM3/3/12

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I should add that these smiles represent structurally identical compounds (their Symex Draw representations differ only in the placement of double bonds in the aromatic ring), and that the correct number of rings is, in fact, 3.

Mikhail Rybalkin

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Mar 6, 2012, 5:20:40 AM3/6/12

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Hello,

I've just checked that and confirm that Indigo has this issue. For the second molecule it iterates two rings twice. We will fix this soon. Thank you for the bug report!

Best regards,

Mikhail

Mikhail Rybalkin

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Mar 30, 2012, 5:28:45 AM3/30/12

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Hello Casey,

We have just release an updated version with this bug fixed. Thank you again for the bug report!