fixes #5252 (#5271)

rdkit · May 8, 2022 · ba0a7c6 · ba0a7c6
1 parent ab760b8
commit ba0a7c6
Showing 1 changed file with 12 additions and 12 deletions.
diff --git a/Code/ForceField/Wrap/testConstraints.py b/Code/ForceField/Wrap/testConstraints.py
@@ -148,23 +148,23 @@ def testUFFAngleConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertTrue(int(angle) == 90)
+    self.assertAlmostEqual(angle, 90, delta=0.1)
     ff = ChemicalForceFields.UFFGetMoleculeForceField(m)
     self.assertTrue(ff)
     ff.UFFAddAngleConstraint(1, 3, 6, True, -10.0, 10.0, 100.0)
     r = ff.Minimize()
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertTrue(int(angle) == 100)
+    self.assertAlmostEqual(angle, 100, delta=0.1)
     ff = ChemicalForceFields.UFFGetMoleculeForceField(m)
     self.assertTrue(ff)
     ff.UFFAddAngleConstraint(1, 3, 6, False, -10.0, 10.0, 100.0)
     r = ff.Minimize()
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertEqual(int(angle), 10)
+    self.assertAlmostEqual(angle, 10, delta=0.1)
 
   def testUFFTorsionConstraints(self):
     m = Chem.MolFromMolBlock(self.molB, True, False)
@@ -176,7 +176,7 @@ def testUFFTorsionConstraints(self):
     r = ff.Minimize()
     self.assertTrue(r == 0)
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertTrue(int(dihedral) == 20)
+    self.assertAlmostEqual(dihedral, 20, delta=0.1)
     rdMolTransforms.SetDihedralDeg(conf, 1, 3, 6, 8, -30.0)
     ff = ChemicalForceFields.UFFGetMoleculeForceField(m)
     self.assertTrue(ff)
@@ -185,7 +185,7 @@ def testUFFTorsionConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertEquals(int(dihedral), -40)
+    self.assertAlmostEqual(dihedral, -40, delta=0.1)
     rdMolTransforms.SetDihedralDeg(conf, 1, 3, 6, 8, -10.0)
     ff = ChemicalForceFields.UFFGetMoleculeForceField(m)
     self.assertTrue(ff)
@@ -194,7 +194,7 @@ def testUFFTorsionConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertTrue(int(dihedral) == -10)
+    self.assertAlmostEqual(dihedral, -10, delta=0.1)
 
   def testUFFPositionConstraints(self):
     m = Chem.MolFromMolBlock(self.molB, True, False)
@@ -262,23 +262,23 @@ def testMMFFAngleConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertTrue(int(angle) == 90)
+    self.assertAlmostEqual(angle, 90, delta=0.1)
     ff = ChemicalForceFields.MMFFGetMoleculeForceField(m, mp)
     self.assertTrue(ff)
     ff.MMFFAddAngleConstraint(1, 3, 6, True, -10.0, 10.0, 100.0)
     r = ff.Minimize()
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertTrue(int(angle) == 100)
+    self.assertAlmostEqual(angle, 100, delta=0.1)
     ff = ChemicalForceFields.MMFFGetMoleculeForceField(m, mp)
     self.assertTrue(ff)
     ff.MMFFAddAngleConstraint(1, 3, 6, False, -10.0, 10.0, 100.0)
     r = ff.Minimize()
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     angle = rdMolTransforms.GetAngleDeg(conf, 1, 3, 6)
-    self.assertEquals(int(angle), 10)  #(int(angle) == 10)
+    self.assertAlmostEqual(angle, 10, delta=0.1)
 
   def testMMFFTorsionConstraints(self):
     m = Chem.MolFromMolBlock(self.molB, True, False)
@@ -291,7 +291,7 @@ def testMMFFTorsionConstraints(self):
     r = ff.Minimize()
     self.assertTrue(r == 0)
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertEquals(int(dihedral), 20)
+    self.assertAlmostEqual(dihedral, 20, delta=0.1)
     rdMolTransforms.SetDihedralDeg(conf, 1, 3, 6, 8, -30.0)
     ff = ChemicalForceFields.MMFFGetMoleculeForceField(m, mp)
     self.assertTrue(ff)
@@ -300,7 +300,7 @@ def testMMFFTorsionConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertTrue(int(dihedral) == -40)
+    self.assertAlmostEqual(dihedral, -40, delta=0.1)
     rdMolTransforms.SetDihedralDeg(conf, 1, 3, 6, 8, -10.0)
     ff = ChemicalForceFields.MMFFGetMoleculeForceField(m, mp)
     self.assertTrue(ff)
@@ -309,7 +309,7 @@ def testMMFFTorsionConstraints(self):
     self.assertTrue(r == 0)
     conf = m.GetConformer()
     dihedral = rdMolTransforms.GetDihedralDeg(conf, 1, 3, 6, 8)
-    self.assertTrue(int(dihedral) == -10)
+    self.assertAlmostEqual(dihedral, -10, delta=0.1)
 
   def testMMFFPositionConstraints(self):
     m = Chem.MolFromMolBlock(self.molB, True, False)