OESweepRotorCompressHydrogensΒΆ

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.

The retainPolar, retainStereo, retainIsotope arguments are identical to the arguments passed to the OESuppressHydrogens function and are forwarded to that function.

Return 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 and OEMCMolBase::Sweep was called on the molecule. Also return true if there were no hydrogens to sweep away at all and nothing was done.

Warning

The returned boolean value has a different meaning than OESuppressHydrogens boolean return value. OESuppressHydrogens will return false whenever a molecule does not contain hydrogens.