diff --git a/mdgo/forcefield/__init__.py b/mdgo/forcefield/__init__.py index 8ae75669..8b04775c 100644 --- a/mdgo/forcefield/__init__.py +++ b/mdgo/forcefield/__init__.py @@ -18,4 +18,4 @@ from .charge import ChargeWriter from .maestro import MaestroRunner from .pubchem import PubChemRunner -from .ligpargen import LigpargenRunner, FFcrawler +from .mdgoligpargen import LigpargenRunner, FFcrawler diff --git a/mdgo/forcefield/ligpargen.py b/mdgo/forcefield/mdgoligpargen.py similarity index 99% rename from mdgo/forcefield/ligpargen.py rename to mdgo/forcefield/mdgoligpargen.py index 8b0474f1..33b43f60 100644 --- a/mdgo/forcefield/ligpargen.py +++ b/mdgo/forcefield/mdgoligpargen.py @@ -14,7 +14,6 @@ """ import os -import subprocess import shutil import time from typing import Optional diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py index 71618768..709b0fea 100644 --- a/tests/test_forcefield.py +++ b/tests/test_forcefield.py @@ -7,7 +7,7 @@ import numpy as np import pytest -from mdgo.forcefield.ligpargen import * +from mdgo.forcefield.mdgoligpargen import * from mdgo.forcefield.aqueous import * test_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "test_files")