OESet3DHydrogenGeom¶

bool OESet3DHydrogenGeom(OEMolBase &mol)
bool OESet3DHydrogenGeom(OEMolBase &mol, const OEAtomBase *hatom)


Assigns approximate 3D coordinates to explicit hydrogen atoms. For the first form of this function, that operates on an entire molecule, only explicit hydrogen atoms with identical coordinates to their parent atoms are updated. The second form of this function only affects the specified hydrogen atom, which should initially have the same coordinates as its ‘parent’.