Re: [Open Babel] Optimization of geometry with the C++ library

2014-04-18 Thread Nicolas Cheron
Thanks Noel, it works. I though that GetCoordinates would write the coordinates in a new object, whereas it seems to be made to update the used object. 2014-04-18 15:01 GMT-04:00 Noel O'Boyle : > Does GetCoordinates(obMol) work? > > > On 18 April 2014 03:36, Nicolas Cheron wrote: >> >> Hello, >>

Re: [Open Babel] Optimization of geometry with the C++ library

2014-04-18 Thread Noel O'Boyle
Does GetCoordinates(obMol) work? On 18 April 2014 03:36, Nicolas Cheron wrote: > Hello, > > I am trying to use the optimize options of OpenBabel. I have written > the following code using some of the online examples (I am simplifying > the code), but it doesn't work as expected: > > // Open the