molecool_test.io

Submodules

• molecool_test.io.pdb
• molecool_test.io.xyz

Package Contents

Functions

open_pdb(file_location)	Open and read coordinates and atom symbols from a pdb file.
open_xyz(file_location)
write_xyz(file_location, symbols, coordinates)

molecool_test.io.open_pdb(file_location)

Open and read coordinates and atom symbols from a pdb file.

The pdb file must specify the atom elements in the last column, and follow the conventions outlined in the PDB format specification.

Parameters

file_location (str) – The location of the pdb file to read in.

Returns

• coords (np.ndarray) – The coordinates of the pdb file.

• symbols (list) – The atomic symbols of the pdb file.

molecool_test.io.open_xyz(file_location)

molecool_test.io.write_xyz(file_location, symbols, coordinates)