to_mae

qcelemental.molparse.to_mae(molecule, filename, *, overwrite=True, permissive=False)[source]

Write a QCSchema Molecule to a Maestro structure file.

Parameters:

  • molecule (Molecule | Mapping[str, Any]) – A QCSchema Molecule model or mapping. Coordinates are interpreted as bohr.

  • filename (str | PathLike[str]) – Maestro file in .mae or .maegz format.

  • overwrite (bool) – Overwrite an existing file. When False, append the structure.

  • permissive (bool) – Round unsupported QCSchema bond orders to the nearest Maestro order from 0 through 3. A warning describes every lossy conversion. By default, unsupported bond orders raise ValueError.

Return type:

None

Notes

QCSchema counterpoise atoms retain their element and receive Maestro’s i_m_counterpoise property. Arbitrary QCSchema extras and Maestro visualization properties are not written.