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From: Angel H. <ang...@ua...> - 2007-10-04 08:40:57
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El 3 Oct 2007 a las 17:37, Bob Hanson escribi=F3: > How's this for MOL implementation? [...] > The idea being that those 1.25/1.75 are probably aromatic. Or we could > move 1.25 down to 1 and 1.75 up to 2? I really can't imagine why MDL people have provided for those orders. The doc literally says 5 =3D Single or Double, 6 =3D Single or Aromatic, 7 =3D Double or Aromatic which I translated as 1.5, 1.25 and 1.75 Yes, I think it looks more conservative to make them aromatic (your fisrt proposal), not single or double (if they ever show up in any file). For the Wiki -- Can anyone tell me which other file formats support bond order? |