> obabel input -O output --conformer --nconf 50 --score rmsd
>
> - I seem to only get one conformer written to the output file. How can you
> produce multiple conformers?
If you're using the latest SVN / Git "master" development code, you want;
--writeconformers
> - Also, it would be great to see some python code for this. I put together
> the code below based on the c code but I'm a bit stuck with accessing the
> conformers after the GetConformer command. How do you then write the
> conformer to an output file for instance?
>
> import openbabel as ob
> input_file='test.sdf'
> mol = ob.OBMol()
> cv = ob.OBConversion()
> cv.SetInAndOutFormats('sdf','sdf')
> cv.ReadFile(mol, input_file)
> cs=ob.OBConformerSearch()
> cs.Setup(mol,30,5,5,25)
> cs.GetConformers(mol)
Well, there's documentation on that. A Google search "open babel python
WriteFile":
http://openbabel.org/docs/2.3.1/UseTheLibrary/PythonDoc.html
cv.WriteFile(mol, "conformers.sdf")
Hope that helps,
-Geoff
------------------------------------------------------------------------------
Everyone hates slow websites. So do we.
Make your web apps faster with AppDynamics
Download AppDynamics Lite for free today:
http://p.sf.net/sfu/appdyn_d2d_feb
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
