Added sphinx requirement, deprecated chemspipy dependency

timbernat · Nov 19, 2024 · a7e34d6 · a7e34d6
1 parent f8541eb
commit a7e34d6
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Showing 3 changed files with 6 additions and 7 deletions.
diff --git a/devtools/conda-envs/release-build.yml b/devtools/conda-envs/release-build.yml
@@ -8,10 +8,11 @@ dependencies:
     - pip
     - jupyterlab
 
-    # Testing
+    # Testing and docs
     - pytest
     - pytest-cov
     - codecov
+    - sphinx
 
     # Numerical libraries
     - numpy
@@ -46,6 +47,5 @@ dependencies:
     # Chemical database queries
     - cirpy
     - pubchempy
-    - chemspipy
     - pip:
         - espaloma-charge ==0.0.8
diff --git a/devtools/conda-envs/test-env.yml b/devtools/conda-envs/test-env.yml
@@ -8,10 +8,11 @@ dependencies:
   - pip
   - jupyterlab
 
-    # Testing
+    # Testing and docs
   - pytest
   - pytest-cov
   - codecov
+  - sphinx
 
   # Numerical libraries
   - numpy
@@ -27,6 +28,7 @@ dependencies:
 
   # Molecule building
   - mbuild
+  - openbabel
   - rdkit
   - openeye-toolkits # TODO: consider making this optional?
 
@@ -45,6 +47,5 @@ dependencies:
   # Chemical database queries
   - cirpy
   - pubchempy
-  - chemspipy
   - pip:
       - espaloma-charge ==0.0.8
diff --git a/polymerist/smileslib/chemdbqueries.py b/polymerist/smileslib/chemdbqueries.py
@@ -29,6 +29,4 @@ def get_property_from_smiles(smiles : str, prop_name : str='iupac_name') -> Opti
         if pc_prop_name in prop_query:
             return prop_query[pc_prop_name]
     else:
-        return None 
-
-    # TODO : add ChemSpider once I can obtain an API key (https://chemspipy.readthedocs.io/en/latest/guide/intro.html#apikey) 
+        return None