Merge pull request #102 from datamol-org/pypi-bug

dont import sasscorer by default

.github/workflows/doc.yml

@@ -17,7 +17,8 @@ jobs:
         uses: actions/checkout@v2
 
       - name: Setup conda
-        uses: mamba-org/provision-with-micromamba@main
+        # see https://github.com/mamba-org/provision-with-micromamba/issues/54
+        uses: mamba-org/provision-with-micromamba@755a9542150cc9dedd1c1dd95b963460ec320939
         with:
           environment-file: false
           cache-downloads: true

.github/workflows/test.yml

@@ -30,7 +30,8 @@ jobs:
         uses: actions/checkout@v2
 
       - name: Setup conda
-        uses: mamba-org/provision-with-micromamba@main
+        # see https://github.com/mamba-org/provision-with-micromamba/issues/54
+        uses: mamba-org/provision-with-micromamba@755a9542150cc9dedd1c1dd95b963460ec320939
         with:
           environment-file: false
           cache-downloads: true

datamol/descriptors/descriptors.py

@@ -11,20 +11,32 @@
 from rdkit.Chem import rdmolops
 from rdkit.Chem import Crippen
 
-sys.path.append(os.path.join(RDConfig.RDContribDir, "SA_Score"))
-import sascorer  # type:ignore
 
 from .. import Mol
 from ..convert import from_smarts
 
+
+def _sasscorer(mol: Mol):
+
+    sys.path.append(os.path.join(RDConfig.RDContribDir, "SA_Score"))
+    try:
+        import sascorer  # type:ignore
+    except ImportError:
+        raise ImportError(
+            "Could not import sascorer. If you installed rdkit-pypi with `pip`, please uninstall it and reinstall rdkit with `conda` or `mamba`."
+        )
+
+    return sascorer.calculateScore(mol)
+
+
 _AROMATIC_QUERY = from_smarts("a")
 
 mw = rdMolDescriptors.CalcExactMolWt
 fsp3 = rdMolDescriptors.CalcFractionCSP3
 tpsa = rdMolDescriptors.CalcTPSA
 qed = Descriptors.qed
 clogp = Descriptors.MolLogP  # type: ignore
-sas = sascorer.calculateScore
+sas = _sasscorer
 formal_charge = rdmolops.GetFormalCharge
 refractivity = Crippen.MolMR
 

news/rdkit-pypi.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Don't import `sasscorer` by default but only during the call to `dm.descriptors.sas(mol)`
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>