Merge pull request #40 from pnnl/remove-openbabel

Remove openbabel and other unused dependencies

isicle/adducts.py

@@ -4,11 +4,9 @@
 import pickle
 import re
 
-import rdkit.Chem.rdchem as rdc
 from rdkit import Chem
 
 import isicle
-from isicle.conformers import ConformationalEnsemble
 from isicle.interfaces import WrapperInterface
 from isicle.md import md
 from isicle.utils import safelist

isicle/conformers.py

@@ -2,7 +2,6 @@
 import pandas as pd
 from statsmodels.stats.weightstats import DescrStatsW
 
-from isicle import io
 from isicle.geometry import Geometry
 from isicle.utils import TypedList, safelist
 

isicle/geometry.py

@@ -1,7 +1,4 @@
-import os
-
 import numpy as np
-from openbabel import pybel
 from rdkit import Chem
 from rdkit.Chem.MolStandardize import rdMolStandardize
 from rdkit.Chem.SaltRemover import SaltRemover

isicle/io.py

@@ -1,13 +1,15 @@
 import os
 import pickle
-import joblib
 from io import StringIO
 
-import isicle
+import joblib
 import pandas as pd
 from rdkit import Chem
 from rdkit.Chem import rdDetermineBonds
 
+import isicle
+
+
 def _load_text(path: str):
     """
     Load text from file.