From 0de10c1b2d3e858202c88dc8a46aae9c79915ade Mon Sep 17 00:00:00 2001
From: aditya0by0 <aditya0by0@gmail.com>
Date: Tue, 2 Sep 2025 11:48:05 +0200
Subject: [PATCH 1/3] move inference dep to main dep

---
 pyproject.toml | 15 ++++++---------
 1 file changed, 6 insertions(+), 9 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 3617dfc..ca3d19a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -7,21 +7,18 @@ 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"
-]
-
-inference =  [
-    "chebai" # pip install chebai[inference]
-    # below packages need to manually installed as mentioned in readme
-    # torch-geometric
-    # torch_scatter
+    "black",
+    "descriptastorus",
+    "isort",
 ]
 
 [build-system]

From 6510f07aa777cf718c475ed79af9436fd814d5c4 Mon Sep 17 00:00:00 2001
From: aditya0by0 <aditya0by0@gmail.com>
Date: Tue, 16 Sep 2025 16:25:04 +0200
Subject: [PATCH 2/3] separate dependency for linters

---
 pyproject.toml | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index ca3d19a..2159beb 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -15,10 +15,13 @@ dependencies = [
 [project.optional-dependencies]
 dev = [
     "tox",
-    "pre-commit",
-    "black",
     "descriptastorus",
+]
+
+linters = [
     "isort",
+    "pre-commit",
+    "black",
 ]
 
 [build-system]

From bf3335f53356fe8b7c52462312b54940cad3ce85 Mon Sep 17 00:00:00 2001
From: sfluegel <simon.fluegel@uni-osnabrueck.de>
Date: Fri, 19 Sep 2025 14:09:05 +0200
Subject: [PATCH 3/3] add descriptatorus to mandatory dependencies

---
 README.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/README.md b/README.md
index 35f64d3..c28dee3 100644
--- a/README.md
+++ b/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.