add metadata to project.toml

pyproject.toml

@@ -1,15 +1,100 @@
 [tool.poetry]
 name = "deeprank2"
-version = "0.1.0"
-description = "asd"
-authors = ["gcroci2 <[email protected]>"]
-license = "asd"
+version = "2.0.0"
+description = "DeepRank2 is an open-source deep learning framework for data mining of protein-protein interfaces or single-residue missense variants."
+keywords = [
+    "graph neural network",
+    "convolutional neural network",
+    "protein-protein interfaces",
+    "missense variants",
+    "deep learning",
+    "pytorch"]
+authors = [
+    "Giulia Crocioni <[email protected]>",
+    "Coos Baakman <[email protected]>",
+    "Dani Bodor <[email protected]>",
+    "Daniel Rademaker",
+    "Gayatri Ramakrishnan",
+    "Sven van der Burg",
+    "Li Xue",
+    "Daniil Lepikhov",
+    ]
+license = "Apache-2.0 license"
 readme = "README.md"
+repository = "https://github.com/DeepRank/deeprank2"
+classifiers = [
+    "Intended Audience :: Developers",
+    "License :: OSI Approved :: Apache Software License",
+    "Natural Language :: English",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10"
+]
+packages = [
+    { include = "deeprank2" },
+]
+
+[tool.poetry.urls]
+repository = "[email protected]:DeepRank/deeprank2.git"
+"Bug Tracker" = "https://github.com/DeepRank/deeprank2/issues"
 
 [tool.poetry.dependencies]
-python = "^3.11"
+python = ">= 3.10, < 3.12"
 numpy = ">= 1.21.5"
+scipy = ">= 1.11.2"
+h5py = ">= 3.6.0"
+networkx = ">= 2.6.3"
+matplotlib = ">= 3.5.1"
+pdb2sql = ">= 0.5.1"
+scikit-learn = ">= 1.0.2"
+chart-studio = ">= 1.1.0"
+biopython = ">= 1.81"
+python-louvain = ">= 0.16"
+markov-clustering = ">= 0.0.6.dev0"
+tqdm = ">= 4.63.0"
+freesasa = ">= 2.1.0"
+tensorboard = ">= 0.9.0"
+protobuf = ">= 3.20.1"
+
+[tool.poetry.group.test.dependencies]
+pytest = "^7.4.0"
+prospector = {extras = ["with-pyroma"], version = "^1.10.2"}
+pylint =  "<= 2.15.3"
+
+[tool.coverage.run]
+branch = true
+source = ["deeprank2"]
 
+[tool.poetry.extras]
+dev = ["yapf"]
+doc = [
+    "myst-parser",
+    "sphinx",
+    "sphinx_rtd_theme"
+    ]
+test = [
+    "pytest",
+    "pylint",
+    "prospector",
+    "pyroma",
+    "bump2version",
+    "coverage",
+    "pycodestyle",
+    "pytest-cov",
+    "pytest-runner",
+    "coveralls"
+    ]
+publishing = [
+    "build",
+    "twine",
+    "wheel"
+    ]
+tutorials = [
+    "notebook",
+    "pytest",
+    "plotly",
+    "jupyterlab"
+    ]
 
 [build-system]
 requires = ["poetry-core"]