Fix 6957 (SpacialScore) (#7000)

rdkit · Dec 22, 2023 · cc36a86 · cc36a86
1 parent 76dc14c
commit cc36a86
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Showing 2 changed files with 17 additions and 1 deletion.
diff --git a/rdkit/Chem/SpacialScore.py b/rdkit/Chem/SpacialScore.py
@@ -59,6 +59,7 @@
 from rdkit import Chem
 
 # import rdkit.Chem.Descriptors as Desc
+from rdkit.Chem import rdmolops
 from rdkit.Chem.ChemUtils.DescriptorUtilities import setDescriptorVersion
 from collections import defaultdict
 
@@ -77,7 +78,9 @@ class _SpacialScore:
   def __init__(self, mol, normalize=True):
     if mol is None:
       raise ValueError("No valid molecule object found.")
-    self.mol = mol  # mol is supposed to be a valid RDKit Mol object
+    molCp = Chem.Mol(mol)
+    rdmolops.FindPotentialStereoBonds(molCp)
+    self.mol = molCp  # mol is supposed to be a valid RDKit Mol object
     self.normalize = normalize  # if true nSPS, otherwise SPS
     self.hyb_score = {}
     self.stereo_score = {}

diff --git a/rdkit/Chem/UnitTestSpacialScore.py b/rdkit/Chem/UnitTestSpacialScore.py
@@ -27,6 +27,19 @@
   ("C1CCC1(C)C", 174, 29.00),
   ("O=C1COCCN1c4ccc(N3C[C@H](CNC(=O)c2ccc(Cl)s2)OC3=O)cc4", 563, 19.41),
   ("CC(C)CCC[C@@H](C)[C@H]3CC[C@H]4C2CC=C1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C", 1303, 46.54),
+
+  ('CC=CC', 38, 9.50),
+  ('C/C=C/C', 38, 9.50),
+  ('C=C1CCCCC1', 158, 22.57),
+  ('C=C1CCCNC1', 158, 22.57),
+  ('CC=C1CCCCC1', 167, 20.88),
+  ('C/C=C\\1CCCCC1', 167, 20.88),
+  ('CC=C1CCCNC1', 211, 26.38),
+  ('CC=C(C1CCCNC1)C2CCCNC2', 485, 32.33),
+  ('C/C=C(C1CCCNC1)/C2CCCNC2', 485, 32.33),
+  ('CC=C(C1CCCNC1)C2CCCCN2', 511, 34.07),
+  ('C/C=C(C1CCCNC1)/C2CCCCN2', 511, 34.07),
+  ('CC1=CCCCC1', 151, 21.57),
 ]