On 9/22/10 1:33 PM, Geoffrey Hutchison wrote: >> Is there any harm in printing SP (and the other point groups) by default? >> Are >> we worried that it will break other SMILES parsers? > > That would be my worry. That we'd print SP or TB or whatever, and users would > come back and complain it's not valid SMILES using Open Eye or ChemDraw or > somesuch. That's why I suggested making it optional. > > If you'd prefer to recommend the opposite (i.e., it's an option to turn it > off), I'm open to opinions.
I don't have a strong opinion, but to play devil's advocate... These specifications have been part of SMILES for almost two decades. Daylight software has been producing TH, SP, TB and OH specs since shortly after I joined them in 1991, and the documentation that I wrote for it has been on the Daylight web site since at least 1992. If there is software that can't at least ignore these specs, it's not because of OpenBabel. I'm always in favor of pushing a bit to help the community move forward. If someone is inconvenienced, they can use a flag to disable these "new" chiral flags in SMILES. Craig ------------------------------------------------------------------------------ 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
