ralf package

Submodules

ralf.ralf.get_rotation_limit(pdb_path: str, axis_atom_1: int, axis_atom_2: int, cutoff_distance: float = 1.6) → float

Calculate the maximum rotation for an atropisomer.

Parameters

pdb_path (str) – PDB file for molecule.
axis_atom_1 (int) – ID of first atom bound in chiral axis.
axis_atom_2 (int) – ID of second atom bound in chiral axis.
cutoff_distance (float, optional) – Distance considered overlapping, in angstrom. Defaults to 1.6.

Returns

Maximum rotation angle in degrees.

Return type

float