Noel,
What version of OB does this script run against?
I am having problems with pybel.ob.OBAlign():
Traceback (most recent call last):
> File "./calculate_spread.py", line 55, in
> main()
> File "./calculate_spread.py", line 52, in main
> spread_values = calculate_spread(molecules_
Oops - you're right. OBAlign wasn't exposed in the Python bindings in
OB 2.3.0. I see that I added support on Nov 4 so you'll have to try
the development version and regenerate the bindings (-DRUN_SWIG=ON).
- Noel
On 12 March 2011 16:07, JP wrote:
> Noel,
> What version of OB does this script ru
Dear All,
I used pybel for matching smiles, but something wrong happend.
/**Scripts**/
smarts = pybel.Smarts([F,Cl,Br,I]C1=CC=CC=C1)
matched_list = smarts.findall(sdf)
/**End**/
Can't find any matched molecule.
But
I've just uploaded the latest update to iBabel (3 beta3)
You can read more here
http://homepage.mac.com/swain/Macinchem/page65/ibabel3.html
The big changes are I've written the on the fly conversion of SMILES to 2D
structures so ChemDoodle will now render SMILES in the Viewer panel.
I've also r
