> By moving the stereo spec back onto the double bond itself, all the problems > go away.
Sounds like a good idea but I don't want to get into discussions on alternative syntax here - we have enough to discuss already :-) > Back to the present... the immediate problem of what to do for OpenBabel > really has two parts: parsing SMILES and printing SMILES. I think they are > two different problems. > > For printing SMILES, I totally agree with your plan: Only print out example > (a). Right. > But for parsing SMILES, I think we should use the "either bond, or both, but > if both they must agree". It just doesn't seem like a good idea to ignore > errors. If the stereochemistry symbols disagree then there's a 50/50 chance > you're picking the wrong one. My point is that if you stick to "if both they must agree" then you have the problem of representing conjugated double bonds in a ring. I think you are saying that you believe this is the lesser of two evils. This is, admittedly, an uncommon occurrence.... Ok. So, after emitting a warning I guess I should make it stereo unspecified? (the alternative is to take the stereo at the double bond.) - Noel ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
