Add requires_openeye decorators

openforcefield · Jul 13, 2023 · 4ee8831 · 4ee8831
1 parent 656dca3
commit 4ee8831
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Showing 4 changed files with 8 additions and 2 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -7,7 +7,7 @@ repos:
   - id: check-yaml
   - id: debug-statements
 - repo: https://github.com/psf/black
-  rev: 23.3.0
+  rev: 23.7.0
   hooks:
   - id: black
     files: ^openff

diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml
@@ -21,7 +21,7 @@ dependencies:
   - click
   - click-option-group
   - rdkit
-  - openff-utilities
+  - openff-utilities >=0.1.8
   - openff-toolkit-base =0.11
   - openff-forcefields
   - openff-interchange

diff --git a/openff/bespokefit/executor/utilities/depiction.py b/openff/bespokefit/executor/utilities/depiction.py
@@ -1,11 +1,14 @@
 import functools
 from typing import Optional, Tuple
 
+from openff.utilities.utilities import requires_oe_module
+
 IMAGE_UNAVAILABLE_SVG = """
 <svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" style="isolation:isolate" viewBox="0 0 200 200" width="200pt" height="200pt"><defs><clipPath id="_clipPath_eSdCSpw1sB1xWp7flmMoZ0WjTPwPpzQh"><rect width="200" height="200"/></clipPath></defs><g clip-path="url(#_clipPath_eSdCSpw1sB1xWp7flmMoZ0WjTPwPpzQh)"><g clip-path="url(#_clipPath_LvpdWbrYj1cREqoXz8Lwbk3ZilfC6tg9)"><text transform="matrix(1,0,0,1,44.039,91.211)" style="font-family:'Open Sans';font-weight:400;font-size:30px;font-style:normal;fill:#000000;stroke:none;">Preview</text><text transform="matrix(1,0,0,1,17.342,132.065)" style="font-family:'Open Sans';font-weight:400;font-size:30px;font-style:normal;fill:#000000;stroke:none;">Unavailable</text></g><defs><clipPath id="_clipPath_LvpdWbrYj1cREqoXz8Lwbk3ZilfC6tg9"><rect x="0" y="0" width="166" height="81.709" transform="matrix(1,0,0,1,17,59.146)"/></clipPath></defs></g></svg>
 """
 
 
+@requires_oe_module("oechem")
 def _oe_smiles_to_image(smiles: str, highlight_atoms: Tuple[int]) -> str:
     from openeye import oechem, oedepict
 

diff --git a/openff/bespokefit/utilities/molecule.py b/openff/bespokefit/utilities/molecule.py
@@ -3,8 +3,10 @@
 
 from openff.toolkit.topology import Molecule
 from openff.toolkit.utils.exceptions import ToolkitUnavailableException
+from openff.utilities.utilities import requires_oe_module
 
 
+@requires_oe_module("oechem")
 def _oe_get_atom_symmetries(molecule: Molecule) -> List[int]:
     from openeye import oechem
 
@@ -31,6 +33,7 @@ def get_atom_symmetries(molecule: Molecule) -> List[int]:
         return _rd_get_atom_symmetries(molecule)
 
 
+@requires_oe_module("oechem")
 def _oe_canonical_atom_order(molecule: Molecule) -> List[int]:
     from openeye import oechem