> Is it possible, with Open Babel to calculate the principle moment of inertia
> for a library of 3d compounds?
There's no formal API call, but it's fairly easy. There is, for example,
OBMol::ToInertialFrame() which will rotate a molecule to the inertial frame of
reference. You could adapt that
We've deprecated the openbabel-scripting list because the overlap with
openbabel-discuss was quite high.
I'm happy to add whatever attributes might be useful. The DLL is compiled using
the Mono compiler on Linux, which doesn't implement that. If you like, we can
distribute the various .cs files
