Print rotor count distribution

A program that prints the rotorcount distribution for a database of molecules. It uses OEIsRotor functor to determine if a bond is freely rotatable. Use the OEGetRotatableBondCount function to get a more precise count of rotatable bonds in a molecule.

Example

prompt > rotorcount input.oeb.gz

Code

Download code

rotorcount.cpp

See also

• OEIsRotor functor

• OEGetRotatableBondCount function