On Oct 16, 2009, at 6:54 PM, Richard West wrote:
> (i.e. is there an open-babel function to count the number of
> rotors in a statistical mechanics sense?)
No, it counts the number of rotors in a cheminformatics (i.e., quick-
and-dirty) way.
You can also try this, which finds rotatable bonds based on SMARTS
patterns:
OpenBabel::OBRotorList rl;
OpenBabel::OBMol obmol = m_molecule->OBMol();
rl.Setup(obmol);
cout << "# of Rotors" << rl.Size();
Hope that helps,
-Geoff
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