diff --git a/pyproject.toml b/pyproject.toml
index 471f3c9..d6f9675 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,3 +1,8 @@
+# See https://setuptools.readthedocs.io/en/latest/build_meta.html
+[build-system]
+requires = ["setuptools", "wheel", "torch"]
+build-backend = "setuptools.build_meta:__legacy__"
+
 [tool.black]
 line-length = 120
 target-version = ["py37", "py38", "py39"]
@@ -6,4 +11,4 @@ target-version = ["py37", "py38", "py39"]
 profile = "black"
 multi_line_output = 3
 include_trailing_comma = true
-reverse_relative = true
\ No newline at end of file
+reverse_relative = true
diff --git a/readthedocs.yaml b/readthedocs.yaml
index 569cf45..afbfaf9 100644
--- a/readthedocs.yaml
+++ b/readthedocs.yaml
@@ -13,9 +13,8 @@ formats:
 
 python:
    version: "3.7"
-   system_packages: "True"
    install:
       - requirements: docs/requirements_1.txt
-      - method: setuptools
+      - method: pip
         path: .
    system_packages: true
diff --git a/setup.cfg b/setup.cfg
index 95b61ac..358bd50 100644
--- a/setup.cfg
+++ b/setup.cfg
@@ -2,5 +2,88 @@
 # Setup.py Configuration #
 ##########################
 [metadata]
+name = chemicalx
+version = 0.0.8
+description = A Deep Learning Library for Drug Pair Scoring
 long_description = file: README.md
 long_description_content_type = text/markdown
+
+# Links
+url = https://github.com/AstraZeneca/chemicalx
+download_url = https://github.com/AstraZeneca/chemicalx/archive/v0.0.8.tar.gz
+project_urls =
+    Bug Tracker = https://github.com/AstraZeneca/chemicalx/issues
+
+
+# Author information
+author = Benedek Rozemberczki and Charles Tapley Hoyt
+author_email = benedek.rozemberczki@gmail.com
+maintainer = Benedek Rozemberczki
+maintainer_email = benedek.rozemberczki@gmail.com
+
+# License information
+license = Apache-2.0
+license_file = LICENSE
+
+# Search tags
+classifiers =
+    Development Status :: 3 - Alpha
+    Intended Audience :: Developers
+    Topic :: Software Development :: Build Tools
+    License :: OSI Approved :: Apache Software License
+    Programming Language :: Python :: 3.7
+    Programming Language :: Python :: 3.8
+    Programming Language :: Python :: 3.9
+keywords =
+    drug
+    deep-learning
+    deep-chemistry
+    deep-ai
+    torch-drug
+    synergy-prediction
+    synergy
+    drug-combination
+    deep-synergy
+    drug-interaction
+    chemistry
+    pharma
+
+[options]
+install_requires =
+    numpy
+    torch>=1.10.0
+    torchdrug
+    torch-scatter>=2.0.8
+    pandas<=1.3.5
+    tqdm
+    scikit-learn
+    class-resolver>=0.2.1
+    tabulate
+    pystow
+    pytdc
+
+zip_safe = false
+include_package_data = True
+python_requires = >=3.7
+
+# Where is my code
+packages = find:
+package_dir =
+    = src
+
+[options.packages.find]
+where = src
+
+[options.extras_require]
+tests =
+    pytest
+    pytest-cov
+    coverage
+docs =
+    sphinx
+    sphinx-rtd-theme
+    sphinx-click
+    sphinx-autodoc-typehints
+    sphinx_automodapi
+    nbsphinx_link
+    jupyter-sphinx
diff --git a/setup.py b/setup.py
deleted file mode 100644
index b89f5ad..0000000
--- a/setup.py
+++ /dev/null
@@ -1,77 +0,0 @@
-"""Setup the package."""
-
-from setuptools import find_packages, setup
-
-install_requires = [
-    "numpy",
-    "torch>=1.10.0",
-    "torchdrug",
-    "torch-scatter>=2.0.8",
-    "pandas<=1.3.5",
-    "tqdm",
-    "scikit-learn",
-    "class-resolver>=0.2.1",
-    "tabulate",
-    "pystow",
-    "pytdc",
-]
-
-
-setup_requires = ["pytest-runner"]
-
-tests_require = ["pytest", "pytest-cov"]
-
-extras_require = {
-    "tests": tests_require,
-    "docs": [
-        "sphinx",
-        "sphinx-rtd-theme",
-        "sphinx-click",
-        "sphinx-autodoc-typehints",
-        "sphinx_automodapi",
-        "nbsphinx_link",
-        "jupyter-sphinx",
-    ],
-}
-
-keywords = [
-    "drug",
-    "deep-learning",
-    "deep-chemistry",
-    "deep-ai",
-    "torch-drug",
-    "synergy-prediction",
-    "synergy",
-    "drug-combination",
-    "deep-synergy",
-    "drug-interaction",
-    "chemistry",
-    "pharma",
-]
-
-
-setup(
-    name="chemicalx",
-    packages=find_packages(),
-    version="0.0.8",
-    license="Apache License, Version 2.0",
-    description="A Deep Learning Library for Drug Pair Scoring.",
-    author="Benedek Rozemberczki and Charles Hoyt",
-    author_email="benedek.rozemberczki@gmail.com",
-    url="https://github.com/AstraZeneca/chemicalx",
-    download_url="https://github.com/AstraZeneca/chemicalx/archive/v0.0.8.tar.gz",
-    keywords=keywords,
-    install_requires=install_requires,
-    setup_requires=setup_requires,
-    tests_require=tests_require,
-    extras_require=extras_require,
-    classifiers=[
-        "Development Status :: 3 - Alpha",
-        "Intended Audience :: Developers",
-        "Topic :: Software Development :: Build Tools",
-        "License :: OSI Approved :: Apache Software License",
-        "Programming Language :: Python :: 3.7",
-        "Programming Language :: Python :: 3.8",
-        "Programming Language :: Python :: 3.9",
-    ],
-)
diff --git a/chemicalx/__init__.py b/src/chemicalx/__init__.py
similarity index 100%
rename from chemicalx/__init__.py
rename to src/chemicalx/__init__.py
diff --git a/chemicalx/constants.py b/src/chemicalx/constants.py
similarity index 100%
rename from chemicalx/constants.py
rename to src/chemicalx/constants.py
diff --git a/chemicalx/data/__init__.py b/src/chemicalx/data/__init__.py
similarity index 100%
rename from chemicalx/data/__init__.py
rename to src/chemicalx/data/__init__.py
diff --git a/chemicalx/data/batchgenerator.py b/src/chemicalx/data/batchgenerator.py
similarity index 100%
rename from chemicalx/data/batchgenerator.py
rename to src/chemicalx/data/batchgenerator.py
diff --git a/chemicalx/data/contextfeatureset.py b/src/chemicalx/data/contextfeatureset.py
similarity index 100%
rename from chemicalx/data/contextfeatureset.py
rename to src/chemicalx/data/contextfeatureset.py
diff --git a/chemicalx/data/datasetloader.py b/src/chemicalx/data/datasetloader.py
similarity index 100%
rename from chemicalx/data/datasetloader.py
rename to src/chemicalx/data/datasetloader.py
diff --git a/chemicalx/data/drugfeatureset.py b/src/chemicalx/data/drugfeatureset.py
similarity index 100%
rename from chemicalx/data/drugfeatureset.py
rename to src/chemicalx/data/drugfeatureset.py
diff --git a/chemicalx/data/drugpairbatch.py b/src/chemicalx/data/drugpairbatch.py
similarity index 100%
rename from chemicalx/data/drugpairbatch.py
rename to src/chemicalx/data/drugpairbatch.py
diff --git a/chemicalx/data/labeledtriples.py b/src/chemicalx/data/labeledtriples.py
similarity index 100%
rename from chemicalx/data/labeledtriples.py
rename to src/chemicalx/data/labeledtriples.py
diff --git a/chemicalx/data/utils.py b/src/chemicalx/data/utils.py
similarity index 100%
rename from chemicalx/data/utils.py
rename to src/chemicalx/data/utils.py
diff --git a/chemicalx/models/__init__.py b/src/chemicalx/models/__init__.py
similarity index 100%
rename from chemicalx/models/__init__.py
rename to src/chemicalx/models/__init__.py
diff --git a/chemicalx/models/base.py b/src/chemicalx/models/base.py
similarity index 100%
rename from chemicalx/models/base.py
rename to src/chemicalx/models/base.py
diff --git a/chemicalx/models/caster.py b/src/chemicalx/models/caster.py
similarity index 100%
rename from chemicalx/models/caster.py
rename to src/chemicalx/models/caster.py
diff --git a/chemicalx/models/deepddi.py b/src/chemicalx/models/deepddi.py
similarity index 100%
rename from chemicalx/models/deepddi.py
rename to src/chemicalx/models/deepddi.py
diff --git a/chemicalx/models/deepdds.py b/src/chemicalx/models/deepdds.py
similarity index 100%
rename from chemicalx/models/deepdds.py
rename to src/chemicalx/models/deepdds.py
diff --git a/chemicalx/models/deepdrug.py b/src/chemicalx/models/deepdrug.py
similarity index 100%
rename from chemicalx/models/deepdrug.py
rename to src/chemicalx/models/deepdrug.py
diff --git a/chemicalx/models/deepsynergy.py b/src/chemicalx/models/deepsynergy.py
similarity index 100%
rename from chemicalx/models/deepsynergy.py
rename to src/chemicalx/models/deepsynergy.py
diff --git a/chemicalx/models/epgcnds.py b/src/chemicalx/models/epgcnds.py
similarity index 100%
rename from chemicalx/models/epgcnds.py
rename to src/chemicalx/models/epgcnds.py
diff --git a/chemicalx/models/gcnbmp.py b/src/chemicalx/models/gcnbmp.py
similarity index 100%
rename from chemicalx/models/gcnbmp.py
rename to src/chemicalx/models/gcnbmp.py
diff --git a/chemicalx/models/matchmaker.py b/src/chemicalx/models/matchmaker.py
similarity index 100%
rename from chemicalx/models/matchmaker.py
rename to src/chemicalx/models/matchmaker.py
diff --git a/chemicalx/models/mhcaddi.py b/src/chemicalx/models/mhcaddi.py
similarity index 100%
rename from chemicalx/models/mhcaddi.py
rename to src/chemicalx/models/mhcaddi.py
diff --git a/chemicalx/models/mrgnn.py b/src/chemicalx/models/mrgnn.py
similarity index 100%
rename from chemicalx/models/mrgnn.py
rename to src/chemicalx/models/mrgnn.py
diff --git a/chemicalx/models/ssiddi.py b/src/chemicalx/models/ssiddi.py
similarity index 100%
rename from chemicalx/models/ssiddi.py
rename to src/chemicalx/models/ssiddi.py
diff --git a/chemicalx/pipeline.py b/src/chemicalx/pipeline.py
similarity index 100%
rename from chemicalx/pipeline.py
rename to src/chemicalx/pipeline.py
diff --git a/chemicalx/version.py b/src/chemicalx/version.py
similarity index 100%
rename from chemicalx/version.py
rename to src/chemicalx/version.py
diff --git a/tox.ini b/tox.ini
index a45dc17..2f3628b 100644
--- a/tox.ini
+++ b/tox.ini
@@ -4,6 +4,7 @@
 # and then run "tox" from this directory.
 
 [tox]
+isolated_build = true
 envlist =
     lint
     flake8
@@ -16,10 +17,8 @@ envlist =
 [testenv]
 commands =
     coverage run -m pytest
-deps =
-    torch
-    pytest
-    coverage
+extras =
+    tests
 
 [testenv:coverage]
 commands =
@@ -99,7 +98,7 @@ skip_install = true
 deps =
     docstr-coverage
 commands =
-    docstr-coverage chemicalx/ examples/ tests/ data_cleaning/ --skip-private --skip-magic
+    docstr-coverage src/chemicalx examples/ tests/ data_cleaning/ --skip-private --skip-magic
 description = Run the docstr-coverage tool to check documentation coverage
 
 [testenv:pyroma]