On Dec 14, 2009, at 3:59 PM, 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 "*".
Sorry, I should have been more specific. Noel and I are creating fragments for the 3D builder. We break out ring fragments as new OBMol objects, then write canonical SMILES which are translated into SMARTS. I know that "*" works as a SMILES atom, but I was asking Craig if it there was an element/OBAtom which would be written as "*" (i.e., does element 0 -> * in a SMILES string)? Combing through the code, the answer is yes, but I think Noel has come up with a better solution. -Geoff ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
