> We are looking to pointers/examples, explaining atom hybridization matching > "^" , implemented in OpenBabel . Is there additional information to the one > found at http://openbabel.org/wiki/SMARTS page?
I suspect your question is "how do you determine hybridization?" The rules are given in data/atomtyp.txt. e.g. > INTHYB [C] 3 #sp3 carbon > INTHYB [c,$(C=*)] 2 #sp2 carbon > INTHYB [$([#6]([#8D1])[#8D1])] 2 #sp2 carbon > INTHYB [$(C#*),$(C(=*)=*)] 1 #sp carbon > > INTHYB [N] 3 #sp3 nitrogen > INTHYB [n,$(N=*),$(N[#6,#7,#8]=,:,#*)] 2 #sp2 nitrogen > INTHYB [ND1,ND2,ND3]a 2 #sp2 nitrogen > INTHYB [$(N#*),$([ND2](=*)=*)] 1 #sp nitrogen > ... Hope that helps, -Geoff ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
