OEPlaceHydrogensΒΆ

bool OEPlaceHydrogens(OEChem::OEMolBase &mol,
                      const OEPlaceHydrogensOptions &opts=OEPlaceHydrogensOptions())
bool OEPlaceHydrogens(OEChem::OEMolBase &mol,
                      OEPlaceHydrogensDetails &details,
                      const OEPlaceHydrogensOptions &opts=OEPlaceHydrogensOptions())

Function to modify the input molecule, adding explicit hydrogens oriented so as to make hydrogen bonds and, if required, “flipping” certain functional groups (e.g. imidazoles and terminal amides) that are occasionally misoriented in crystal structures.

If a details object is passed in, it will be updated with information that describes the results.

Warning

Just like OEAddExplicitHydrogens, this function can add hydrogens at the end of the input mol. If you require your molecule to be in PDB order, you may need to call OEPDBOrderAtoms afterwards.