OERGroupsToHydrogens¶

bool OERGroupsToHydrogens(OEMolBase &mol)

Converts terminal R-groups (atoms with atomic number 0) in a molecule to hydrogen atoms. The terminal requirement means it can only and must be be connected to one heavy atom. Additionally, it R-group atoms implicit hydrogen count must be zero. The function attempts to be consistent with the input molecule, such that molecules with only implicit hydrogens will stay that way after the conversion. If a molecule has explicit hydrogens, the function will convert the R-group to an explicit hydrogen atom. For a molecule in 3D, the new hydrogen will have 3D coordinates, either retaining the coordinates of the R-group atom, of that was places at (0,0,0) the hydrogen will be assigned proper 3D coordinates.