bool OESweepRotorCompressHydrogens(OEMCMolBase &mol, bool retainPolar=false, bool retainStereo=false, bool retainIsotope=true)
Suppress hydrogens from a rotor-offset-compressed OEMCMolBase in a way that does not corrupt the rotor compression data tables. Removing explicit hydrogens can have a dramatic improvement on the storage requirements of a molecule as hydrogen coordinates do not need to be stored anymore.
are identical to the arguments passed to the
OESuppressHydrogens function and are forwarded
to that function.
false if an error like the following is detected: the
molecule contains deleted atoms; or the rotor compression data is
corrupted in some way. Return
true if sweeping was successful
OEMolBase.Sweep was called on the
molecule. Also return
true if there were no hydrogens to sweep
away at all and nothing was done.
The returned boolean value has a different meaning than
OESuppressHydrogens boolean return
OESuppressHydrogens will return
false whenever a molecule does not contain hydrogens.