Your structure is messed up (multiple crystallographic models overlaid), but this is independent of the canonicalisation failure.
When you say it "crashes" your program, what exactly do you mean? That you get the error message? - Noel On 21 February 2017 at 11:11, Jan-Joris Devogelaer <janjoris.devogel...@gmail.com> wrote: > Hi, > > By trail and error I found that the CSD entry AWETAZ 'crashes' my program. > The quite lenghty SMILES code derived from the CSD (not canonical) is: > > [CH]123456[H][CH2]789%101[N]1%11%12%13%142[CH2]2%15%165[CH2]5%17%10%12[CH]%10%12%18%13([CH2]%139%11([CH2]961([C]16%11%19%203[H][C]49([H]1)([H]6)([H]%11)([H]%19)[H]%20)[CH2]1%142%10([C]23469%15[H][C]%161([H]2)([H]3)([H]4)([H]6)[H]9)[H]%18)[C]123467[H][C]8%13([H]1)([H]2)([H]3)([H]4)[H]6)[C]123465[H][C]%17%12([H]1)([H]2)([H]3)([H]4)[H]6.CCN1(CC)[CH2]23[CH2]456([C]789%10%112[H]5[C]34([H]67)([H]8)([H]9)([H]%10)[H]%11)N([CH2]23[CH2]4561[H]1[C]789%1025[H]4[C]361([H]7)([H]8)([H]9)[H]%10)(CC)CC.CCOC(=O)COc1c2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3[O-])C(C)(C)C)C(C)(C)C > > I also tried converted this SMILES code to a canonical SMILES code, again > resulting in a maximum time error. > > Thank you, > > Jan-Joris > > > > > -- > View this message in context: > http://forums.openbabel.org/Maximum-time-exceeded-tp4659742p4659745.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, SlashDot.org! http://sdm.link/slashdot > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
