OEMMFFAtomTypeΒΆ

unsigned int OEMMFFAtomType(const OEAtomBase *atom, bool &fail)

Returns the MMFF94 integer atom type for the passed atom. Parameter fail is assigned to true when MMFF94 atom type is not found.

OEMMFFTypeResult OEMMFFAtomType(const OEAtomBase *atom)

Returns whether an MMFF94 integer atom type can be assigned to an atom and the type itself stored in an OEMMFFTypeResult object.

Note

Use this overloaded function in the supported wrapped languages: Python, Java and C#.

mol = OEGraphMol()
OESmilesToMol(mol, "c1ccccc1C[Se]")
for atom in mol.GetAtoms():
    mmffres = OEMMFFAtomType(atom)
    print(atom, mmffres.GetFailed(), OEMMFFTypeName(mmffres.GetMMFFType()))

The correct atom typing requires the following conditions:

  • The molecule has to have explicit hydrogens.
  • The molecule has to have (MMFF) aromaticity model.

Hint

We highly recommmend to assign MMFF partial charges to a molecule by calling the OEAssignPartialCharges function with the OECharges_MMFF94 parameter.