Merge pull request #24 from ChEB-AI/fix/inference-dependencies

Inference dependencies

Author: sfluegel05

README.md

@@ -18,7 +18,7 @@ or install it directly with
 pip install git+https://github.com/ChEB-AI/python-chebai-graph.git
 ```
 
-The dependencies `torch`, `torch_geometric` and `torch-sparse` cannot be installed automatically.
+The dependencies `torch`, `torch_geometric` and `torch_scatter` cannot be installed automatically.
 
 Use the following command:
 
@@ -27,8 +27,8 @@ pip install torch torch_scatter torch_geometric -f https://data.pyg.org/whl/torc
 ```
 
 Replace:
-- `${TORCH}` with a PyTorch version (e.g., `2.6.0`; for later versions, check first if they are compatible with torch_scatter and torch_geometric)
-- `${CUDA}` with e.g. `cpu`, `cu118`, or `cu121` depending on your system and CUDA version
+- `${TORCH}` with a PyTorch version (e.g., `2.8.0`; for later versions, check first if they are compatible with torch_scatter and [torch_geometric](https://pytorch-geometric.readthedocs.io/en/latest/install/installation.html))
+- `${CUDA}` with `cpu`, `cu118`, `cu121` (or other, depending on your system and CUDA version)
 
 If you already have `torch` installed, make sure that `torch_scatter` and `torch_geometric` are compatible with your
 PyTorch version and are installed with the same CUDA version.

pyproject.toml

@@ -7,21 +7,21 @@ authors = [
 ]
 dependencies = [
     "chebai",
-    "descriptastorus"
+    # below packages need to manually installed as mentioned in readme
+    # torch-geometric
+    # torch_scatter
 ]
 
 [project.optional-dependencies]
 dev = [
     "tox",
-    "pre-commit",
-    "black"
+    "descriptastorus",
 ]
 
-inference =  [
-    "chebai" # pip install chebai[inference]
-    # below packages need to manually installed as mentioned in readme
-    # torch-geometric
-    # torch_scatter
+linters = [
+    "isort",
+    "pre-commit",
+    "black",
 ]
 
 [build-system]