On Tue, Feb 12, 2013 at 12:06 PM, David Lonie david.lo...@kitware.com wrote:
On Tue, Feb 12, 2013 at 12:00 PM, Noel O'Boyle baoille...@gmail.com wrote:
Try the xyz format.
That was our next guess, just wanted to make sure that I wasn't overlooking
anything more straightforward.
That is a
Hi list,
Is there a way to perceive bonds in a collection of atoms with obabel? I
looked though the documentation, but don't see an explicit operation for
this.
We thought maybe converting cml -- cml might trigger bond perception, but
this doesn't seem to work either. Are there any
See http://baoilleach.blogspot.co.uk/2010/04/plug-cclib-into-avogadro.html
On 12 February 2013 16:26, David Lonie david.lo...@kitware.com wrote:
Hi list,
Is there a way to perceive bonds in a collection of atoms with obabel? I
looked though the documentation, but don't see an explicit
Apologies. The question was about obabel, not the API...
On 12 February 2013 16:52, Noel O'Boyle baoille...@gmail.com wrote:
See http://baoilleach.blogspot.co.uk/2010/04/plug-cclib-into-avogadro.html
On 12 February 2013 16:26, David Lonie david.lo...@kitware.com wrote:
Hi list,
Is there a
Try the xyz format.
On 12 February 2013 16:26, David Lonie david.lo...@kitware.com wrote:
Hi list,
Is there a way to perceive bonds in a collection of atoms with obabel? I
looked though the documentation, but don't see an explicit operation for
this.
We thought maybe converting cml -- cml
On Tue, Feb 12, 2013 at 12:00 PM, Noel O'Boyle baoille...@gmail.com wrote:
Try the xyz format.
That was our next guess, just wanted to make sure that I wasn't overlooking
anything more straightforward.
--
Free Next-Gen
That was our next guess, just wanted to make sure that I wasn't overlooking
anything more straightforward.
No, CML has support for bonds, so cml - cml won’t perceive new bonds.
-Geoff
--
Free Next-Gen Firewall
