Hi there Noel. Lightening fast, as usual.
While we're on the topic of depiction: - A few some molecules do not render well (fused rings): c1cc2c3c(c1)c(=O)/c(=N/NC(=O)C1CC1)c3ccc2 - And few more test cases for your arsenal then (these all exhibit same NAN/Segfault behaviour highlighted previously): c1ccc2c(c1)c(=O)c1c(-c3ccc([N+]([O-])=O)cc3)c3c(=O)c4ccccc4c3nc21 c1cc2c(cc1)-c1c3c(cccc3-2)c(N2C(=O)c3c4c(ccc3)cccc4C2=O)cc1 c1cc2c(cc1)-c1nn(-c3ccc([N+]([O-])=O)cc3)c(=O)c3cccc-2c31 c1ccc2c(c1)c(=O)c1c(-c3cccc4c3c(C([O-])=O)ccc4)c3c(=O)c4ccccc4c3nc21 c1cc2c(cc1)-c1ccc(S([O-])(=O)=O)c3cccc-2c31 c1ccc2c(c1)c(=O)c1c(-c3ccc(O)cc3)c3c(=O)c4ccccc4c3nc21 c1ccc2c(c1)-c1c3c(ccc1)c(=O)n(CC(Nc1c(C)cc(C)cc1C)=O)nc3-2 c1cc2c3c(c1)c(Oc1ccc([N+]([O-])=O)cc1)ccc3c(=O)c2=O c1cc2c3c(c1)cccc3-c1nc(SCC(=O)Nc3ccc([N+]([O-])=O)cc3)nnc1-2 c1ccc2c(c1)c(=O)c1c(-c3cccc(Br)c3)c3c(=O)c4ccccc4c3nc21 c1c2ccccc2c2ccc(-c3ccccc3)oc1-2 c1cc2c3c(c1)-c1ccc(S([O-])(=O)=O)cc1-c3ccc2 c1cc2c(cc1)-c1ccc(N3C(=O)C=CC3=O)c3cccc-2c31 c1cc2c(=O)/c(=N/NC(=O)c3cccc(S(N4CCOCC4)(=O)=O)c3)c3cccc(c23)c1 c1cc2c(=O)/c(=N/NC(=S)Nc3ccc(S(N4CCOCC4)(=O)=O)cc3)c3cccc(c1)c23 c1c2c3c(c(=O)/c(=N/NC(=O)c4cccc([N+]([O-])=O)c4)c3ccc2)cc1 c1cc2c(=O)/c(=N/NC(=O)c3cc4c(cc3)OCO4)c3cccc(c23)c1 c1cc2c(=O)/c(=N/Nc3c([N+]([O-])=O)cc(S(N4CCCC4)(=O)=O)cc3)c3cccc(c1)c23 c1cc2c(=O)/c(=N/Nc3c([N+]([O-])=O)cc(S(N4CCOCC4)(=O)=O)cc3)c3cccc(c1)c23 c1cc2c(=O)/c(=N/NC(=O)c3ccc(O)cc3)c3cccc(c23)c1 c1ccc2c(=O)/c(=N\NC(Cc3nc4sccn4c3)=O)c3c2c1ccc3 c1cc2c(cc1)-c1nn(-c3ccc(C([O-])=O)cc3)c(=O)c3cccc-2c13 c1cc2c(cc1)-c1nn(CC(Nc3cc(C)c(C)cc3)=O)c(=O)c3cccc-2c31 c1c2c3c(c(=O)/c(=N/NC(=O)c4cc(O)ccc4)c3ccc2)cc1 c1cc2c(=O)/c(=N\NC(=O)c3cncn3-c3ccc(F)cc3)c3cccc(c23)c1 c1cc2c(=O)/c(=N/NC(COc3cc(F)ccc3)=O)c3cccc(c23)c1 c1cc2c(=O)/c(=N/NC(COc3ccc(Cl)cc3)=O)c3cccc(c23)c1 c1cc2c(=O)/c(=N/Nc3c([N+]([O-])=O)cc(S(Nc4ccc(Cl)cc4)(=O)=O)cc3)c3cccc(c23)c1 c1cc2c(=O)/c(=N/NC(=O)c3ccc(Cl)cc3)c3cccc(c23)c1 c1cc2c(C=C3C(=O)c4ccccc4C3=O)c3oc4ccccc4cc-3c2cc1 c1c2c(c3c(-c4ccccc4)cc(-c4ccccc4)oc1-3)cccc2 c1cc2c3c(c1)cccc3-c1nc(SCC(=O)Nc3cc([N+]([O-])=O)ccc3)nnc1-2 c1cc2c3c(c1)cccc3-c1nc(SCC(Nc3cc(C([O-])=O)c(Cl)cc3)=O)nnc1-2 c1cc2c(cc1)-c1nn(CC(Nc3cc4c(cc3)OCO4)=O)c(=O)c3cccc-2c31 c1ccc2c(Oc3cc(C#N)c(C#N)cc3)ccc3c2c1c(=O)c3=O Thanks, - Jean-Paul Ebejer Early Stage Researcher On 25 May 2012 11:18, Noel O'Boyle <baoille...@gmail.com> wrote: > It causes a segfault on Windows. I'll file a bug... > > On 25 May 2012 11:09, JP <jeanpaul.ebe...@inhibox.com> wrote: >> Hi there OpenBabel, >> >> I have mass tested the obabel 2.3.1 depiction code, and all looks >> awesome with the exception of: >> >> obabel -:"c1cn2cc(CC(=O)NCC(NCC([O-])=O)=O)nc2s1" -O test.svg >> >> Any idea why this innocuous looking molecule produces no co-ordinates >> in the svg file? >> >> <rect x="0%" y="0%" width="100%" height="100%" stroke-width="0" >> fill="rgb(255,255,255)" /> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> <line x1="-nan" y1="-nan" x2="-nan" y2="-nan" stroke="rgb(0,0,0)" >> stroke-width="1.0"/> >> [...snip...] >> >> Note that this molecule loads well in a number of other tools (marvin, >> moe, rdkit etc). >> >> Many Thanks, >> >> - >> Jean-Paul Ebejer >> Early Stage Researcher >> >> ------------------------------------------------------------------------------ >> Live Security Virtual Conference >> Exclusive live event will cover all the ways today's security and >> threat landscape has changed and how IT managers can respond. Discussions >> will include endpoint security, mobile security and the latest in malware >> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
