Fix/sphinx (#512)

* fix for #459; version bump

* Fix/ci (#507) (#508)

* testing ci build

* upgrade to artifact@v4 gha functions

* polishing gha wf

* upgrading tests for py3.10

* str 3.10 version

* pre-commit with py310

* fixed type on _minimise_molecule

Author: ghiander

.flake8

@@ -10,3 +10,4 @@ rst-directives = deprecated
 exclude =
     .nox
     .venv
+    .mypy_cache

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "jazzy"
-version = "0.1.2"
+version = "0.1.3"
 description = "Jazzy allows calculating a set of atomic/molecular descriptors including the Gibbs free energy of hydration (kJ/mol), its polar/apolar components, and the hydrogen-bond strength of donor and acceptor atoms."
 authors = ["Gian Marco Ghiandoni <[email protected]>", "Eike Caldeweyher <[email protected]>"]
 license = "Apache-2.0"

src/jazzy/api.py

@@ -64,7 +64,6 @@ def molecular_vector_from_smiles(
         embedding_seed: Integer seed for the embedding process (default 11)
         embedding_max_iterations: Maximum number of iterations for the embedding
 
-
     Returns:
         Molecular strength vector with or without free energy contributions
 
@@ -177,7 +176,6 @@ def atomic_tuples_from_smiles(
         embedding_seed: Integer seed for the embedding process (default 11)
         embedding_max_iterations: Maximum number of iterations for the embedding
 
-
     Returns:
         Tuple representation of the atomic map.
 
@@ -215,7 +213,6 @@ def atomic_map_from_smiles(
         embedding_seed: Integer seed for the embedding process (default 11)
         embedding_max_iterations: Maximum number of iterations for the embedding
 
-
     Returns:
         Condensed representation of the atomic map.
 
@@ -278,7 +275,6 @@ def atomic_strength_vis_from_smiles(
         embedding_max_iterations: Maximum number of iterations
              for the embedding
 
-
     Returns:
         SVG image either 2D or 3D.
 

src/jazzy/exception.py

@@ -1,5 +1,6 @@
 """Anything about exceptions and their handling."""
 # src/jazzy/exception.py
+from functools import wraps
 
 
 class JazzyError(Exception):
@@ -29,6 +30,7 @@ class EmbeddingError(Exception):
 def exception_handling(func):
     """Catches core exceptions and raises a JazzyError."""
 
+    @wraps(func)
     def wrapper(*args, **kwargs):
         try:
             return func(*args, **kwargs)