Forwarding to the list: From: Yongjin Xu <yongjin...@gmail.com> My work around for a similar problem with other program is using D in place of intended blocking H, and then remove all H. hope this helps
Yongjin Chris Morley wrote: > Writing out the explicit hydrogens like "ClC([H])I" would give the > intended meaning when used as SMARTS with the blocking hydrogens - > there is at least one H on the carbon (there could be two in this > case). "Cl[CH]I" means there is exactly one hydrogen. SMILES "ClCI" > is matched by the first SMARTS but not by the second. ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
