I commited yesterday a patch to the svn tree, so that missing cell angle
values will be interpreted as 90° - with an OB warning.
Vincent
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Try building in debug, and running it through gdb.
On 19 July 2011 00:08, Jimmy G Lafontaine Rivera wrote:
> Hi, I have been unable to run a program correctly. I need the program to
> take a molecule from a SMILES string a perform a substructure search on it.
> I get the following error: "Access
Works for me from Python:
>>> import pybel
>>> mol = pybel.readstring("smi", "")
>>> mol.make3D()
>>> mol.OBMol.GetTorsion(1,2,3,4)
-179.9743765482302
>>> mol.OBMol.SetTorsion(1,2,3,4, 22.5*math.pi/180.)
>>> mol.OBMol.GetTorsion(1,2,3,4)
22.504
where SetTorsion is defined in the P
I see a couple of errors, although neither would give the crash you observe.
An InChI string needs to have InChI at the beginning:
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
ReadString return false on error, so the test is the wrong way round.
With these mods it seems to run ok for me (on Windows
You forgot to cast it:
dp = toVectorData(mol.GetData('Dipole Moment'))
result = dp.GetData() # vector3 object
print result.GetX(), result.GetY(), result.GetZ()
- Noel
On 15 July 2011 12:28, kzfm ohkw wrote:
> Hi,
>
> I'm writing a gamess wrapper for python using openbabel, and
> I have a proble
> I commited yesterday a patch to the svn tree, so that missing cell angle
> values will be interpreted as 90° - with an OB warning.
Great, thanks! I'll make sure this gets into v2.3.1.
-Geoff
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it works well.
Thanks for your suggestion!
kzfm
On Wed, Jul 20, 2011 at 10:30 PM, Noel O'Boyle wrote:
> You forgot to cast it:
>
> dp = toVectorData(mol.GetData('Dipole Moment'))
> result = dp.GetData() # vector3 object
> print result.GetX(), result.GetY(), result.GetZ()
>
