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)
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