Hello,
You should use:
ff.GetCoordinates(mol)
Where ff is your OBForceField class and mol is OBMol.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2012/7/13 scott_m <js...@cam.ac.uk>
> That's great, many thanks for the help. One other thing, I mentioned pybel
> because I haven't got the OBMol conversion from input smiles string to
> output file with 3D coordinates. Would you mind giving a quick example of
> this (or directing me to online documentation, I couldn't find much here)?
>
> What I have been trying:
>
> mol = openbabel.OBMol()
> conversion = openbabel.OBConversion()
> conversion.SetInAndOutFormats('smi', 'com')
> conversion.ReadString(mol, 'cc')
> mol.AddHydrogens()
>
> #Next step is what I'm not sure of, how do I get the coordinates so that I
> can optimize and write to file??
>
> cv.GetCoordinates()
> cv.WriteFile(mol, 'test.com')
>
> # But this just gives the coordinates as 0
>
> With pybel I found the make3d() and localopt() functions very handy for
> this
> but can't get a similar setup going with openbabel.
>
> Apologies if this is a bit of a new thread.
>
> Cheers,
>
> Scott
>
> --
> View this message in context:
> http://forums.openbabel.org/Weighted-rotor-search-tp4655264p4655272.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
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