from_mae

qcelemental.molparse.from_mae(filename)

Read Maestro structures as QCSchema v2 Molecules.

Coordinates are converted from angstrom to bohr. Elemental atoms carrying Maestro’s counterpoise property become QCSchema ghost atoms with real=False. Unsupported non-counterpoise dummy atoms are omitted with a warning.

Atom- and bond-level properties without QCSchema Molecule equivalents are intentionally ignored.

Parameters:

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

Returns:

One QCSchema v2 Molecule for each structure in the Maestro file.

Return type:

list[Molecule]