OEExpandCrystalSymmetryΒΆ

bool OEExpandCrystalSymmetry(OEChem::OEMolBase &mol, float radius, float *center=0)

Expands atoms to fill the desired radius and optional center using the existing crystal symmetry on the molecule. If no center is specified, the center of the molecule is used. This function adds symmetry atoms and bonds to the molecule.

bool OEExpandCrystalSymmetry(OEChem::OEMCMolBase &expanded,
                             const OEChem::OEMolBase &src)

Apply each symmetry operator to the input molecule src and generate a new conformer for each operator in expanded.

bool OEExpandCrystalSymmetry(OEChem::OEMCMolBase &expanded,
                             const OEChem::OEMolBase &src,
                             float radius,
                             float *center=0)

This expands each symmetry operator within the symmetry of src within the given radius and center. Each symmetry operator forms a new conformer in expanded. expanded is cleared before new conformers are added.

If the center is not supplied, the center of the original molecule is used.