I am Narendra Kumar, a graudate student at University of Kentucky. I am using babel for converting molecules from one format to other. It works fine when I execute babel from command line. How do I run babel from a php file? I tried using shell_exec command, but it didnt work out. Please help on this topic.
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.