Narendra, On 3/25/10 12:32 PM, Polani, Narendra K wrote: > Thank you for the information. The problem is fixed. > I have another question, does the 'babel' stick to the bond order input of > user or discards the bond order and forces assignment of > bond orders based on the connectivity.
(You should always reply to the OpenBabel mailing list, not just to me, in case I'm out of town or don't know the answer. I'm replying to the whole list.) OpenBabel itself doesn't change bond orders - it uses what you enter for most file formats. But for some formats such as SMILES, it deduces bond order when aromatic system are encountered. For example, if you enter "c1ccccc1", OpenBabel internally assigns single/double bonds to the ring. Other contributors may know more about this. Craig ------------------------------------------------------------------------------ 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
