mole env

.gitattributes

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+# SCM syntax highlighting & preventing 3-way merges
+pixi.lock merge=binary linguist-language=YAML linguist-generated=true

pixi.toml

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+[workspace]
+authors = ["hotwa <pylyzeng@gmail.com>"]
+channels = ["conda-forge", "pytorch", "nvidia"]
+name = "SIME"
+platforms = ["linux-64"]
+version = "0.1.0"
+
+[tasks]
+
+[dependencies]
+python = "3.12.*"
+cuda-toolkit = { version = "12.8.*", channel = "nvidia" }
+pandas = { version = ">=2.3.3,<3", channel = "conda-forge" }
+xgboost = { version = ">=3.0.5,<4", channel = "conda-forge" }
+pyyaml = { version = ">=6.0.3,<7", channel = "conda-forge" }
+pip = { version = ">=25.2,<26", channel = "conda-forge" }
+click = { version = ">=8.3.0,<9", channel = "conda-forge" }
+openpyxl = { version = ">=3.1.5,<4", channel = "conda-forge" }
+ipython = { version = ">=9.6.0,<10", channel = "conda-forge" }
+
+[pypi-options]  
+extra-index-urls = ["https://download.pytorch.org/whl/cu128"]
+  
+[pypi-dependencies]  
+torch = "==2.8.0+cu128"  
+torchvision = "==0.23.0+cu128"  
+torchaudio = "==2.8.0+cu128"
+torch-geometric = ">=2.5.0,<3"
+rdkit = "*"

requirements-mole.txt

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+torch>=1.9.0
+torch-geometric>=2.0.0
+pandas>=1.3.0
+numpy>=1.20.0
+scipy>=1.7.0
+scikit-learn>=1.0.0
+xgboost>=1.5.0
+rdkit>=2022.03.1
+openpyxl>=3.0.0
+pyyaml>=5.4.0
+click>=8.0.0
+