[Open Babel] Generate SMILES with stereocenters defined only for sdf constrained centers

2013-08-19 Thread Giovanni Cincilla
Hello everybody, When a canonical SMILES is generated from a 2D structure (sdf format) the stereocenters are defined as expected only for those centers which are constrained (with sdf stereo flags) in the input file. Conversely when a canonical SMILES is generated from a 3D structure (sdf format)

[Open Babel] Installation of OpenBabel python bindings

2013-08-19 Thread Markus Birkenmeier
Hi all, I installed Python bindings on the basis of http://open-babel.readthedocs.org/en/latest/UseTheLibrary/PythonInstall.html. I tried to test the installation with the described commands. Here is the output: C:\Users\Markus>obabel -V The command “obabel” is either typed wrong or cannot be