schrodinger.application.xtb.utilities module

Utilities used with, but not specific to, xtb. Also includes some temporary functions, which will later be removed (e.g. is_pbc_enabled).

These could likely be moved to a more general location once they are more thoroughly tested/refined.

schrodinger.application.xtb.utilities.is_pbc_enabled()

schrodinger.application.xtb.utilities.mae2coord(st: schrodinger.structure._structure.Structure, out_file: str)

Convert structure to a Turbomol .coord input and write it into outfile.

xTB can read periodic data from .coord files, but not .sdf files

Parameters

• st – Input structure

• out_file – File to write

schrodinger.application.xtb.utilities.coord2mae(out_file: str | pathlib.Path) → schrodinger.structure._structure.Structure

Convert Turbomol .coord output to a Structure object, including periodic data.

Assumes 3D periodicity, as periodic Structure objects always define a full 3D box. Lower dimensional periodicity can be handled by specifying large lattice vectors for the nominally non-periodic dimensions.

Parameters

out_file – File to read

Returns

Structure object