On Nov 6, 2010, at 4:14 PM, Kölling Florian wrote: > I wanted to start working with the new OB Spectrophore Class (ideally > using python).
The Python API is pretty easy. Take a look at http://dalkescientific.com/test_python.py I have a couple of examples there def test_1(self): s = ob.OBSpectrophore() s.SetNormalization(ob.OBSpectrophore.NoNormalization) s.SetResolution(3.0) s.SetAccuracy(ob.OBSpectrophore.AngStepSize20) s.SetStereo(ob.OBSpectrophore.NoStereoSpecificProbes) r = s.GetSpectrophore(self._make_mol()) C = self.assertWithin_0_001 C(r[ 0], 1.599) C(r[ 1], 1.577) C(r[ 2], 1.170) C(r[ 3], 3.761) C(r[ 4], 5.175) C(r[ 5], 5.781) C(r[ 6], 3.797) C(r[ 7], 3.713) C(r[ 8], 4.651) ... The code is a direct translation from the test code in spectrophoretest.cpp . > My Questions: > 1) Is there a more convenient way to get an output file than the > '>template.txt' option? Try the above. > Can I read in the sdf file via pybel and > iterate over every molecule separately and create the spectrophores? Yes, it should be no problem. Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
