Bugs item #3075068, was opened at 2010-09-24 15:15
Message generated for change (Tracker Item Submitted) made by ghutchis
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Category: File Translation
Group: 2.3.x
Status: Open
Resolution: None
Priority: 8
Private: No
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Tim Vandermeersch (timvdm)
Summary: Infinite loop in FindLSSR
Initial Comment:
The following SMILES cause (seemingly) infinite loops in FindLSSR -- these are
from TJ O'Donnell on the mailing list
c1ccc(cc1)c1c2ccccc2c2c3c4ccccc4c(c4ccccc4c13)c1c3ccccc3c3c(c4ccccc24)c2ccccc2c2cccc1c32
11433992
c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21
11445613
c1ccc2c(c1)sc1cc3sc4ccccc4n4c5ccc(cc5)c5ccc(cc5)n5c6cc7c(sc8ccccc8n7c7ccc(cc7)c7ccc(cc7)n2c1cc34)cc6sc1ccccc51
20793318
c1ccc2c(c1)oc1cc3oc4ccccc4n4c5ccc(cc5)n5c6cc7c(oc8ccccc8n7c7ccc(cc7)n2c1cc34)cc6oc1ccccc51
20793319
Incidentally, the call chain is:
*** Open Babel Audit Log in Kekulize
Ran OpenBabel::Kekulize
==============================
*** Open Babel Audit Log in FindSSSR
Ran OpenBabel::FindSSSR
==============================
*** Open Babel Audit Log in FindRingAtomsAndBonds
Ran OpenBabel::FindRingAtomsAndBonds
==============================
*** Open Babel Audit Log in IsClosure
Ran OpenBabel::PerceiveClosureBonds
==============================
*** Open Babel Audit Log in FindLSSR
Ran OpenBabel::FindLSSR
We didn't need this in v2.2 or earlier. Do we need LSSR when finding closure
bonds?
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