remove grower; keep it in a different branch

moldocker/mcarlo/__init__.py

@@ -1,6 +1,5 @@
 from .base import MonteCarlo
 from .mcmc import MarkovChainMC, Action
 from .metropolis import Metropolis
-from .grower import Grower
 
 __all__ = []

moldocker/samplers/tests/test_voronoi.py

@@ -9,7 +9,7 @@ class TestVoronoi(ut.TestCase):
     def setUp(self):
         self.host = load_structure()
         self.guest = load_molecule()
-        self.sampler = VoronoiSampler()
+        self.sampler = VoronoiSampler(remove_species=["O"])
 
     def test_points(self):
         points = self.sampler.get_points(self.host)

moldocker/structure/__init__.py

@@ -1,3 +1,2 @@
 from .complex import Complex
 from .molecule import MoleculeTransformer
-from .fragment import FragmentCreator

moldocker/structure/tests/test_transformer.py

@@ -1,15 +1,14 @@
 import numpy as np
 import unittest as ut
 
-from moldocker.structure import MoleculeTransformer, FragmentCreator
+from moldocker.structure import MoleculeTransformer
 from moldocker.utils.geometry import rotation_matrix
-from moldocker.tests.test_inputs import load_molecule, load_fragments
+from moldocker.tests.test_inputs import load_molecule
 
 
 class TestTransformer(ut.TestCase):
     def setUp(self):
         self.guest = load_molecule()
-        self.fragments = load_fragments()
         self.transformer = MoleculeTransformer(self.guest.copy())
         self.smallguest = load_molecule("ammonium.xyz")
 
@@ -74,17 +73,6 @@ def test_twist_small_molecule(self):
         except ValueError:
             self.fail("error while twisting the bond of a small molecule")
 
-    def test_substitute(self):
-        import networkx as nx
-
-        frag = self.fragments[3]
-        frag = FragmentCreator(frag).get_fragment()
-
-        self.transformer.substitute(frag)
-        coordination = nx.degree(self.transformer.molgraph.graph)
-
-        self.assertTrue(all([deg <= 4 for deg in dict(coordination).values()]))
-
 
 if __name__ == "__main__":
     ut.main()