Andrew Dalke wrote: > On Dec 14, 2009, at 9:28 PM, Geoffrey Hutchison wrote: >> Craig, do you have another solution? Is there a wild-card or dummy atom for >> the canonical SMILES? > > I haven't been tracking this, so just a reflex action pointing out "*".
As Andrew points out, "*" is a possible choice. I don't know the exact problem you're trying to solve, but the advantage of "*" is that if you copy the H-count and/or charge, the SMILES writer won't try to monkey with it, and will just write it out exactly as you specify. Unlike carbon, "*" has no valence assumptions. (Sorry for the delay answering ... been moving to a new place, just unpacked the computer. Also accidentally replied to Andrew only the first try.) Craig ------------------------------------------------------------------------------ This SF.Net email is sponsored by the Verizon Developer Community Take advantage of Verizon's best-in-class app development support A streamlined, 14 day to market process makes app distribution fast and easy Join now and get one step closer to millions of Verizon customers http://p.sf.net/sfu/verizon-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
