ring systems error

User da00f5c453

15-10-2009 19:38:04

Hi all,


There seems to be an error when using ringSystem() chemical term, for example:

evaluate -e "ringSystems()" "c1ccc2c(cccc2c1)-c1cccc2ccccc12"

returns [0;1][2;3] which seems to be correct there are two ring systems each with 2 rings

while the following expression:

evaluate -e "ringSystems()" "C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C"

returns: [] which in my opinion is not correct, there is one ring system in the molecule with 7 rings in it and the result should probably be: [0;1;2;3;4;5;6]


JChem version

Evaluator, (C) 1999-2009 ChemAxon Ltd.

with Java 1.6.0_15 on openSuSE 10.3


ChemAxon d76e6e95eb

16-10-2009 12:36:10

Thank you for reporting the issue, it seems a bug. We are just investigating it and will get back to you in a couple of days.

ChemAxon d76e6e95eb

06-11-2009 16:11:38

The function has been corrected and will be released in the upcoming 5.3 release.