Hi, The current OpenSMILES specification doesn't seem to contain documentation for square-planar stereochemistry. (http://www.opensmiles.org/spec/open-smiles-3-input.html#3.9.6 NEED COMPLETE DOCUMENTATION for SP, TB and OH.). I'm not sure if there are many implementations actually implementing this but OpenBabel trunk is now able to read/write square-planar stereochemistry.
Implementing TB and OH might be more difficult though. I can't seem to find any open source implementation and the documentation (Daylight Theory Manual: SMILES) is very limited. For trigonal bipyramidal structures, stereo indicators TB1 to TB20 are possible. Does anyone know what these actually mean? The manual mentions a table, is this table available? Using the different TB indicators with Daylight's online depict tool, all resulting images are the same. Thanks in advance, Tim ------------------------------------------------------------------------------ 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 _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
