diff --git a/CHANGELOG.md b/CHANGELOG.md
index 54ffd96..aa069f5 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,5 +1,11 @@
 # CHANGELOG
 
+## Version 3.3.1 2022-03-09
+
+### Trivial changes
+
+- Updated pinned versions of route_distances, jinja2 and tensorflow
+
 ## Version 3.3.0 2022-02-24
 
 ### Features
@@ -214,4 +220,4 @@
 
 ## Version 1.0.0 - 2020-06-11
 
-- First public version
\ No newline at end of file
+- First public version
diff --git a/README.md b/README.md
index 1c81264..b906297 100644
--- a/README.md
+++ b/README.md
@@ -62,7 +62,7 @@ First, install these conda packages
 
 Secondly, install the ``aizynthfinder`` package
 
-    python -m pip install https://github.com/MolecularAI/aizynthfinder/archive/v3.3.0.tar.gz
+    python -m pip install https://github.com/MolecularAI/aizynthfinder/archive/v3.3.1.tar.gz
 
 
 if you want to install the latest version
diff --git a/poetry.lock b/poetry.lock
index 45eb0df..925a319 100644
--- a/poetry.lock
+++ b/poetry.lock
@@ -52,7 +52,7 @@ python-versions = "*"
 
 [[package]]
 name = "alembic"
-version = "1.7.5"
+version = "1.7.6"
 description = "A database migration tool for SQLAlchemy."
 category = "main"
 optional = false
@@ -91,20 +91,6 @@ category = "main"
 optional = false
 python-versions = "*"
 
-[[package]]
-name = "argcomplete"
-version = "1.12.3"
-description = "Bash tab completion for argparse"
-category = "main"
-optional = false
-python-versions = "*"
-
-[package.dependencies]
-importlib-metadata = {version = ">=0.23,<5", markers = "python_version == \"3.7\""}
-
-[package.extras]
-test = ["coverage", "flake8", "pexpect", "wheel"]
-
 [[package]]
 name = "argon2-cffi"
 version = "21.3.0"
@@ -139,11 +125,11 @@ tests = ["pytest"]
 
 [[package]]
 name = "astroid"
-version = "2.9.0"
+version = "2.9.3"
 description = "An abstract syntax tree for Python with inference support."
 category = "dev"
 optional = false
-python-versions = "~=3.6"
+python-versions = ">=3.6.2"
 
 [package.dependencies]
 lazy-object-proxy = ">=1.4.0"
@@ -191,21 +177,21 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
 name = "attrs"
-version = "21.2.0"
+version = "21.4.0"
 description = "Classes Without Boilerplate"
 category = "main"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
 
 [package.extras]
-dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "zope.interface", "furo", "sphinx", "sphinx-notfound-page", "pre-commit"]
+dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "zope.interface", "furo", "sphinx", "sphinx-notfound-page", "pre-commit", "cloudpickle"]
 docs = ["furo", "sphinx", "zope.interface", "sphinx-notfound-page"]
-tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "zope.interface"]
-tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins"]
+tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "zope.interface", "cloudpickle"]
+tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "cloudpickle"]
 
 [[package]]
 name = "autopage"
-version = "0.4.0"
+version = "0.5.0"
 description = "A library to provide automatic paging for console output"
 category = "main"
 optional = false
@@ -275,11 +261,11 @@ python-versions = "*"
 
 [[package]]
 name = "cachetools"
-version = "4.2.4"
+version = "5.0.0"
 description = "Extensible memoizing collections and decorators"
 category = "main"
 optional = false
-python-versions = "~=3.5"
+python-versions = "~=3.7"
 
 [[package]]
 name = "certifi"
@@ -302,7 +288,7 @@ pycparser = "*"
 
 [[package]]
 name = "charset-normalizer"
-version = "2.0.9"
+version = "2.0.12"
 description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet."
 category = "main"
 optional = false
@@ -313,7 +299,7 @@ unicode_backport = ["unicodedata2"]
 
 [[package]]
 name = "click"
-version = "8.0.3"
+version = "8.0.4"
 description = "Composable command line interface toolkit"
 category = "dev"
 optional = false
@@ -325,7 +311,7 @@ importlib-metadata = {version = "*", markers = "python_version < \"3.8\""}
 
 [[package]]
 name = "cliff"
-version = "3.10.0"
+version = "3.10.1"
 description = "Command Line Interface Formulation Framework"
 category = "main"
 optional = false
@@ -353,7 +339,7 @@ numpy = "*"
 
 [[package]]
 name = "cmd2"
-version = "2.3.3"
+version = "2.4.0"
 description = "cmd2 - quickly build feature-rich and user-friendly interactive command line applications in Python"
 category = "main"
 optional = false
@@ -363,8 +349,7 @@ python-versions = ">=3.6"
 attrs = ">=16.3.0"
 importlib-metadata = {version = ">=1.6.0", markers = "python_version < \"3.8\""}
 pyperclip = ">=1.6"
-pyreadline = {version = "*", markers = "sys_platform == \"win32\" and python_version < \"3.8\""}
-pyreadline3 = {version = "*", markers = "sys_platform == \"win32\" and python_version >= \"3.8\""}
+pyreadline3 = {version = "*", markers = "sys_platform == \"win32\""}
 typing-extensions = {version = "*", markers = "python_version < \"3.8\""}
 wcwidth = ">=0.1.7"
 
@@ -397,11 +382,11 @@ development = ["black", "flake8", "mypy", "pytest", "types-colorama"]
 
 [[package]]
 name = "coverage"
-version = "6.2"
+version = "6.3.2"
 description = "Code coverage measurement for Python"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.extras]
 toml = ["tomli"]
@@ -424,7 +409,7 @@ python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*"
 
 [[package]]
 name = "decorator"
-version = "5.1.0"
+version = "5.1.1"
 description = "Decorators for Humans"
 category = "main"
 optional = false
@@ -462,11 +447,11 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
 
 [[package]]
 name = "entrypoints"
-version = "0.3"
+version = "0.4"
 description = "Discover and load entry points from installed packages."
 category = "main"
 optional = false
-python-versions = ">=2.7"
+python-versions = ">=3.6"
 
 [[package]]
 name = "flatbuffers"
@@ -478,14 +463,14 @@ python-versions = "*"
 
 [[package]]
 name = "fonttools"
-version = "4.28.5"
+version = "4.29.1"
 description = "Tools to manipulate font files"
 category = "main"
 optional = false
 python-versions = ">=3.7"
 
 [package.extras]
-all = ["fs (>=2.2.0,<3)", "lxml (>=4.0,<5)", "zopfli (>=0.1.4)", "lz4 (>=1.7.4.2)", "matplotlib", "sympy", "skia-pathops (>=0.5.0)", "brotlicffi (>=0.8.0)", "scipy", "brotli (>=1.0.1)", "munkres", "unicodedata2 (>=13.0.0)", "xattr"]
+all = ["fs (>=2.2.0,<3)", "lxml (>=4.0,<5)", "zopfli (>=0.1.4)", "lz4 (>=1.7.4.2)", "matplotlib", "sympy", "skia-pathops (>=0.5.0)", "brotlicffi (>=0.8.0)", "scipy", "brotli (>=1.0.1)", "munkres", "unicodedata2 (>=14.0.0)", "xattr"]
 graphite = ["lz4 (>=1.7.4.2)"]
 interpolatable = ["scipy", "munkres"]
 lxml = ["lxml (>=4.0,<5)"]
@@ -494,24 +479,24 @@ plot = ["matplotlib"]
 symfont = ["sympy"]
 type1 = ["xattr"]
 ufo = ["fs (>=2.2.0,<3)"]
-unicode = ["unicodedata2 (>=13.0.0)"]
+unicode = ["unicodedata2 (>=14.0.0)"]
 woff = ["zopfli (>=0.1.4)", "brotlicffi (>=0.8.0)", "brotli (>=1.0.1)"]
 
 [[package]]
 name = "frozenlist"
-version = "1.2.0"
+version = "1.3.0"
 description = "A list-like structure which implements collections.abc.MutableSequence"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [[package]]
 name = "fsspec"
-version = "2022.1.0"
+version = "2022.2.0"
 description = "File-system specification"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 aiohttp = {version = "*", optional = true, markers = "extra == \"http\""}
@@ -549,7 +534,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
 
 [[package]]
 name = "gast"
-version = "0.4.0"
+version = "0.5.3"
 description = "Python AST that abstracts the underlying Python version"
 category = "main"
 optional = false
@@ -557,14 +542,14 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
 name = "google-auth"
-version = "2.3.3"
+version = "2.6.0"
 description = "Google Authentication Library"
 category = "main"
 optional = false
 python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*"
 
 [package.dependencies]
-cachetools = ">=2.0.0,<5.0"
+cachetools = ">=2.0.0,<6.0"
 pyasn1-modules = ">=0.2.1"
 rsa = {version = ">=3.1.4,<5", markers = "python_version >= \"3.6\""}
 six = ">=1.9.0"
@@ -613,7 +598,7 @@ docs = ["sphinx"]
 
 [[package]]
 name = "grpcio"
-version = "1.43.0"
+version = "1.44.0"
 description = "HTTP/2-based RPC framework"
 category = "main"
 optional = false
@@ -623,7 +608,7 @@ python-versions = ">=3.6"
 six = ">=1.5.2"
 
 [package.extras]
-protobuf = ["grpcio-tools (>=1.43.0)"]
+protobuf = ["grpcio-tools (>=1.44.0)"]
 
 [[package]]
 name = "h5py"
@@ -655,7 +640,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
 name = "importlib-metadata"
-version = "4.10.0"
+version = "4.11.2"
 description = "Read metadata from Python packages"
 category = "main"
 optional = false
@@ -666,9 +651,9 @@ typing-extensions = {version = ">=3.6.4", markers = "python_version < \"3.8\""}
 zipp = ">=0.5"
 
 [package.extras]
-docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"]
+docs = ["sphinx", "jaraco.packaging (>=9)", "rst.linker (>=1.9)"]
 perf = ["ipython"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "packaging", "pyfakefs", "flufl.flake8", "pytest-perf (>=0.9.2)", "pytest-black (>=0.3.7)", "pytest-mypy", "importlib-resources (>=1.3)"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "packaging", "pyfakefs", "flufl.flake8", "pytest-perf (>=0.9.2)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "importlib-resources (>=1.3)"]
 
 [[package]]
 name = "importlib-resources"
@@ -703,7 +688,7 @@ python-versions = "*"
 
 [[package]]
 name = "ipykernel"
-version = "6.6.0"
+version = "6.9.1"
 description = "IPython Kernel for Jupyter"
 category = "main"
 optional = false
@@ -711,12 +696,11 @@ python-versions = ">=3.7"
 
 [package.dependencies]
 appnope = {version = "*", markers = "platform_system == \"Darwin\""}
-argcomplete = {version = ">=1.12.3", markers = "python_version < \"3.8.0\""}
 debugpy = ">=1.0.0,<2.0"
-importlib-metadata = {version = "<5", markers = "python_version < \"3.8.0\""}
 ipython = ">=7.23.1"
 jupyter-client = "<8.0"
 matplotlib-inline = ">=0.1.0,<0.2.0"
+nest-asyncio = "*"
 tornado = ">=4.2,<7.0"
 traitlets = ">=5.1.0,<6.0"
 
@@ -725,7 +709,7 @@ test = ["pytest (!=5.3.4)", "pytest-cov", "flaky", "ipyparallel"]
 
 [[package]]
 name = "ipython"
-version = "7.31.1"
+version = "7.32.0"
 description = "IPython: Productive Interactive Computing"
 category = "main"
 optional = false
@@ -814,17 +798,17 @@ testing = ["Django (<3.1)", "colorama", "docopt", "pytest (<7.0.0)"]
 
 [[package]]
 name = "jinja2"
-version = "2.11.3"
+version = "3.0.3"
 description = "A very fast and expressive template engine."
 category = "main"
 optional = false
-python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+python-versions = ">=3.6"
 
 [package.dependencies]
-MarkupSafe = ">=0.23"
+MarkupSafe = ">=2.0"
 
 [package.extras]
-i18n = ["Babel (>=0.8)"]
+i18n = ["Babel (>=2.7)"]
 
 [[package]]
 name = "joblib"
@@ -836,7 +820,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "jsonschema"
-version = "4.3.2"
+version = "4.4.0"
 description = "An implementation of JSON Schema validation for Python"
 category = "main"
 optional = false
@@ -871,7 +855,7 @@ qtconsole = "*"
 
 [[package]]
 name = "jupyter-client"
-version = "7.1.0"
+version = "7.1.2"
 description = "Jupyter protocol implementation and client libraries"
 category = "main"
 optional = false
@@ -892,7 +876,7 @@ test = ["codecov", "coverage", "ipykernel", "ipython", "mock", "mypy", "pre-comm
 
 [[package]]
 name = "jupyter-console"
-version = "6.4.0"
+version = "6.4.3"
 description = "Jupyter terminal console"
 category = "main"
 optional = false
@@ -901,7 +885,7 @@ python-versions = ">=3.6"
 [package.dependencies]
 ipykernel = "*"
 ipython = "*"
-jupyter-client = "*"
+jupyter-client = ">=7.0.0"
 prompt-toolkit = ">=2.0.0,<3.0.0 || >3.0.0,<3.0.1 || >3.0.1,<3.1.0"
 pygments = "*"
 
@@ -910,7 +894,7 @@ test = ["pexpect"]
 
 [[package]]
 name = "jupyter-core"
-version = "4.9.1"
+version = "4.9.2"
 description = "Jupyter core package. A base package on which Jupyter projects rely."
 category = "main"
 optional = false
@@ -941,7 +925,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "jupytext"
-version = "1.13.4"
+version = "1.13.7"
 description = "Jupyter notebooks as Markdown documents, Julia, Python or R scripts"
 category = "main"
 optional = false
@@ -960,7 +944,7 @@ toml = ["toml"]
 
 [[package]]
 name = "keras"
-version = "2.7.0"
+version = "2.8.0"
 description = "Deep learning for humans."
 category = "main"
 optional = false
@@ -1001,7 +985,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "libclang"
-version = "12.0.0"
+version = "13.0.0"
 description = "Clang Python Bindings, mirrored from the official LLVM repo: https://github.com/llvm/llvm-project/tree/main/clang/bindings/python, to make the installation process easier."
 category = "main"
 optional = false
@@ -1058,11 +1042,11 @@ testing = ["coverage", "psutil", "pytest (>=3.6,<4)", "pytest-benchmark (>=3.2,<
 
 [[package]]
 name = "markupsafe"
-version = "2.0.1"
+version = "2.1.0"
 description = "Safely add untrusted strings to HTML/XML markup."
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [[package]]
 name = "matplotlib"
@@ -1136,11 +1120,11 @@ python-versions = ">=3.5"
 
 [[package]]
 name = "multidict"
-version = "5.2.0"
+version = "6.0.2"
 description = "multidict implementation"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [[package]]
 name = "mypy"
@@ -1168,26 +1152,25 @@ python-versions = "*"
 
 [[package]]
 name = "nbclient"
-version = "0.5.9"
+version = "0.5.12"
 description = "A client library for executing notebooks. Formerly nbconvert's ExecutePreprocessor."
 category = "main"
 optional = false
-python-versions = ">=3.6.1"
+python-versions = ">=3.7.0"
 
 [package.dependencies]
 jupyter-client = ">=6.1.5"
 nbformat = ">=5.0"
 nest-asyncio = "*"
-traitlets = ">=4.2"
+traitlets = ">=5.0.0"
 
 [package.extras]
-dev = ["codecov", "coverage", "ipython", "ipykernel", "ipywidgets", "pytest (>=4.1)", "pytest-cov (>=2.6.1)", "check-manifest", "flake8", "mypy", "tox", "xmltodict", "pip (>=18.1)", "wheel (>=0.31.0)", "setuptools (>=38.6.0)", "twine (>=1.11.0)", "black"]
 sphinx = ["Sphinx (>=1.7)", "sphinx-book-theme", "mock", "moto", "myst-parser"]
-test = ["codecov", "coverage", "ipython", "ipykernel", "ipywidgets", "pytest (>=4.1)", "pytest-cov (>=2.6.1)", "check-manifest", "flake8", "mypy", "tox", "xmltodict", "pip (>=18.1)", "wheel (>=0.31.0)", "setuptools (>=38.6.0)", "twine (>=1.11.0)", "black"]
+test = ["ipython (<8.0.0)", "ipykernel", "ipywidgets (<8.0.0)", "pytest (>=4.1)", "pytest-asyncio", "pytest-cov (>=2.6.1)", "check-manifest", "flake8", "mypy", "xmltodict", "black", "pip (>=18.1)", "wheel (>=0.31.0)", "setuptools (>=38.6.0)", "twine (>=1.11.0)"]
 
 [[package]]
 name = "nbconvert"
-version = "6.3.0"
+version = "6.4.2"
 description = "Converting Jupyter Notebooks"
 category = "main"
 optional = false
@@ -1209,11 +1192,11 @@ testpath = "*"
 traitlets = ">=5.0"
 
 [package.extras]
-all = ["pytest", "pytest-cov", "pytest-dependency", "ipykernel", "ipywidgets (>=7)", "pyppeteer (==0.2.6)", "tornado (>=4.0)", "sphinx (>=1.5.1)", "sphinx-rtd-theme", "nbsphinx (>=0.2.12)", "ipython"]
+all = ["pytest", "pytest-cov", "pytest-dependency", "ipykernel", "ipywidgets (>=7)", "pyppeteer (>=1,<1.1)", "tornado (>=4.0)", "sphinx (>=1.5.1)", "sphinx-rtd-theme", "nbsphinx (>=0.2.12)", "ipython"]
 docs = ["sphinx (>=1.5.1)", "sphinx-rtd-theme", "nbsphinx (>=0.2.12)", "ipython"]
 serve = ["tornado (>=4.0)"]
-test = ["pytest", "pytest-cov", "pytest-dependency", "ipykernel", "ipywidgets (>=7)", "pyppeteer (==0.2.6)"]
-webpdf = ["pyppeteer (==0.2.6)"]
+test = ["pytest", "pytest-cov", "pytest-dependency", "ipykernel", "ipywidgets (>=7)", "pyppeteer (>=1,<1.1)"]
+webpdf = ["pyppeteer (>=1,<1.1)"]
 
 [[package]]
 name = "nbformat"
@@ -1258,7 +1241,7 @@ test = ["pytest (>=6.2)", "pytest-cov (>=2.12)", "codecov (>=2.1)"]
 
 [[package]]
 name = "notebook"
-version = "6.4.6"
+version = "6.4.8"
 description = "A web-based notebook environment for interactive computing"
 category = "main"
 optional = false
@@ -1308,16 +1291,16 @@ python-versions = ">=3.7,<3.11"
 
 [[package]]
 name = "oauthlib"
-version = "3.1.1"
+version = "3.2.0"
 description = "A generic, spec-compliant, thorough implementation of the OAuth request-signing logic"
 category = "main"
 optional = false
 python-versions = ">=3.6"
 
 [package.extras]
-rsa = ["cryptography (>=3.0.0,<4)"]
+rsa = ["cryptography (>=3.0.0)"]
 signals = ["blinker (>=1.4.0)"]
-signedtoken = ["cryptography (>=3.0.0,<4)", "pyjwt (>=2.0.0,<3)"]
+signedtoken = ["cryptography (>=3.0.0)", "pyjwt (>=2.0.0,<3)"]
 
 [[package]]
 name = "opt-einsum"
@@ -1423,7 +1406,7 @@ python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7"
 
 [[package]]
 name = "pbr"
-version = "5.8.0"
+version = "5.8.1"
 description = "Python Build Reasonableness"
 category = "main"
 optional = false
@@ -1450,7 +1433,7 @@ python-versions = "*"
 
 [[package]]
 name = "pillow"
-version = "9.0.0"
+version = "9.0.1"
 description = "Python Imaging Library (Fork)"
 category = "main"
 optional = false
@@ -1458,11 +1441,11 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "platformdirs"
-version = "2.4.0"
+version = "2.5.1"
 description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"."
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.extras]
 docs = ["Sphinx (>=4)", "furo (>=2021.7.5b38)", "proselint (>=0.10.2)", "sphinx-autodoc-typehints (>=1.12)"]
@@ -1485,11 +1468,11 @@ testing = ["pytest", "pytest-benchmark"]
 
 [[package]]
 name = "prettytable"
-version = "2.5.0"
+version = "3.2.0"
 description = "A simple Python library for easily displaying tabular data in a visually appealing ASCII table format"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 importlib-metadata = {version = "*", markers = "python_version < \"3.8\""}
@@ -1500,18 +1483,18 @@ tests = ["pytest", "pytest-cov", "pytest-lazy-fixture"]
 
 [[package]]
 name = "prometheus-client"
-version = "0.12.0"
+version = "0.13.1"
 description = "Python client for the Prometheus monitoring system."
 category = "main"
 optional = false
-python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+python-versions = ">=3.6"
 
 [package.extras]
 twisted = ["twisted"]
 
 [[package]]
 name = "prompt-toolkit"
-version = "3.0.24"
+version = "3.0.28"
 description = "Library for building powerful interactive command lines in Python"
 category = "main"
 optional = false
@@ -1522,7 +1505,7 @@ wcwidth = "*"
 
 [[package]]
 name = "protobuf"
-version = "3.19.1"
+version = "3.19.4"
 description = "Protocol Buffers"
 category = "main"
 optional = false
@@ -1573,7 +1556,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
 name = "pydantic"
-version = "1.8.2"
+version = "1.9.0"
 description = "Data validation and settings management using python 3.6 type hinting"
 category = "main"
 optional = false
@@ -1596,7 +1579,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "pygments"
-version = "2.10.0"
+version = "2.11.2"
 description = "Pygments is a syntax highlighting package written in Python."
 category = "main"
 optional = false
@@ -1639,7 +1622,7 @@ zstd = ["zstandard"]
 
 [[package]]
 name = "pyparsing"
-version = "3.0.6"
+version = "3.0.7"
 description = "Python parsing module"
 category = "main"
 optional = false
@@ -1656,17 +1639,9 @@ category = "main"
 optional = false
 python-versions = "*"
 
-[[package]]
-name = "pyreadline"
-version = "2.1"
-description = "A python implmementation of GNU readline."
-category = "main"
-optional = false
-python-versions = "*"
-
 [[package]]
 name = "pyreadline3"
-version = "3.3"
+version = "3.4.1"
 description = "A python implementation of GNU readline."
 category = "main"
 optional = false
@@ -1674,11 +1649,11 @@ python-versions = "*"
 
 [[package]]
 name = "pyrsistent"
-version = "0.18.0"
+version = "0.18.1"
 description = "Persistent/Functional/Immutable data structures"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [[package]]
 name = "pytest"
@@ -1756,11 +1731,11 @@ pytest = ">=5.4.0"
 
 [[package]]
 name = "pytest-mock"
-version = "3.6.1"
+version = "3.7.0"
 description = "Thin-wrapper around the mock package for easier use with pytest"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 pytest = ">=5.0"
@@ -1781,7 +1756,7 @@ six = ">=1.5"
 
 [[package]]
 name = "pytorch-lightning"
-version = "1.4.9"
+version = "1.5.10"
 description = "PyTorch Lightning is the lightweight PyTorch wrapper for ML researchers. Scale your models. Write less boilerplate."
 category = "main"
 optional = false
@@ -1795,20 +1770,20 @@ packaging = ">=17.0"
 pyDeprecate = "0.3.1"
 PyYAML = ">=5.1"
 tensorboard = ">=2.2.0"
-torch = ">=1.6"
-torchmetrics = ">=0.4.0"
+torch = ">=1.7"
+torchmetrics = ">=0.4.1"
 tqdm = ">=4.41.0"
 typing-extensions = "*"
 
 [package.extras]
-all = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "omegaconf (>=2.0.1)", "torchtext (>=0.7)", "onnx (>=1.7.0)", "onnxruntime (>=1.3.0)", "hydra-core (>=1.0)", "jsonargparse[signatures] (>=3.17.0)", "gcsfs (>=2021.5.0)", "neptune-client (>=0.4.109)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0)", "codecov (>=2.1)", "pytest (>=6.0)", "check-manifest", "twine (==3.2)", "mypy (>=0.900)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "scikit-image (>0.17.1)", "nltk (>=3.3)", "pandas", "torchvision (>=0.7)", "gym (>=0.17.0)", "ipython"]
-cpu = ["matplotlib (>3.1)", "omegaconf (>=2.0.1)", "torchtext (>=0.7)", "onnx (>=1.7.0)", "onnxruntime (>=1.3.0)", "hydra-core (>=1.0)", "jsonargparse[signatures] (>=3.17.0)", "gcsfs (>=2021.5.0)", "neptune-client (>=0.4.109)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0)", "codecov (>=2.1)", "pytest (>=6.0)", "check-manifest", "twine (==3.2)", "mypy (>=0.900)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "scikit-image (>0.17.1)", "nltk (>=3.3)", "pandas", "torchvision (>=0.7)", "gym (>=0.17.0)", "ipython"]
-cpu-extra = ["matplotlib (>3.1)", "omegaconf (>=2.0.1)", "torchtext (>=0.7)", "onnx (>=1.7.0)", "onnxruntime (>=1.3.0)", "hydra-core (>=1.0)", "jsonargparse[signatures] (>=3.17.0)", "gcsfs (>=2021.5.0)"]
-dev = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "omegaconf (>=2.0.1)", "torchtext (>=0.7)", "onnx (>=1.7.0)", "onnxruntime (>=1.3.0)", "hydra-core (>=1.0)", "jsonargparse[signatures] (>=3.17.0)", "gcsfs (>=2021.5.0)", "neptune-client (>=0.4.109)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0)", "codecov (>=2.1)", "pytest (>=6.0)", "check-manifest", "twine (==3.2)", "mypy (>=0.900)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "scikit-image (>0.17.1)", "nltk (>=3.3)", "pandas"]
-examples = ["torchvision (>=0.7)", "gym (>=0.17.0)", "ipython"]
-extra = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "omegaconf (>=2.0.1)", "torchtext (>=0.7)", "onnx (>=1.7.0)", "onnxruntime (>=1.3.0)", "hydra-core (>=1.0)", "jsonargparse[signatures] (>=3.17.0)", "gcsfs (>=2021.5.0)"]
-loggers = ["neptune-client (>=0.4.109)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)"]
-test = ["coverage (>5.2.0)", "codecov (>=2.1)", "pytest (>=6.0)", "check-manifest", "twine (==3.2)", "mypy (>=0.900)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "scikit-image (>0.17.1)", "nltk (>=3.3)", "pandas"]
+all = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "torchtext (>=0.8)", "omegaconf (>=2.0.5)", "hydra-core (>=1.0.5)", "jsonargparse[signatures] (>=4.0.4,<5.0.0)", "gcsfs (>=2021.5.0)", "rich (>=10.2.2)", "neptune-client (>=0.10.0)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0,<6.3)", "codecov (>=2.1)", "pytest (>=6.0)", "pytest-rerunfailures (>=10.2)", "twine (==3.2)", "mypy (>=0.920)", "flake8 (>=3.9.2)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "onnxruntime", "pandas", "torchvision (>=0.8)", "gym (>=0.17.0)", "ipython"]
+cpu = ["matplotlib (>3.1)", "torchtext (>=0.8)", "omegaconf (>=2.0.5)", "hydra-core (>=1.0.5)", "jsonargparse[signatures] (>=4.0.4,<5.0.0)", "gcsfs (>=2021.5.0)", "rich (>=10.2.2)", "neptune-client (>=0.10.0)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0,<6.3)", "codecov (>=2.1)", "pytest (>=6.0)", "pytest-rerunfailures (>=10.2)", "twine (==3.2)", "mypy (>=0.920)", "flake8 (>=3.9.2)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "onnxruntime", "pandas", "torchvision (>=0.8)", "gym (>=0.17.0)", "ipython"]
+cpu-extra = ["matplotlib (>3.1)", "torchtext (>=0.8)", "omegaconf (>=2.0.5)", "hydra-core (>=1.0.5)", "jsonargparse[signatures] (>=4.0.4,<5.0.0)", "gcsfs (>=2021.5.0)", "rich (>=10.2.2)"]
+dev = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "torchtext (>=0.8)", "omegaconf (>=2.0.5)", "hydra-core (>=1.0.5)", "jsonargparse[signatures] (>=4.0.4,<5.0.0)", "gcsfs (>=2021.5.0)", "rich (>=10.2.2)", "neptune-client (>=0.10.0)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)", "coverage (>5.2.0,<6.3)", "codecov (>=2.1)", "pytest (>=6.0)", "pytest-rerunfailures (>=10.2)", "twine (==3.2)", "mypy (>=0.920)", "flake8 (>=3.9.2)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "onnxruntime", "pandas"]
+examples = ["torchvision (>=0.8)", "gym (>=0.17.0)", "ipython"]
+extra = ["matplotlib (>3.1)", "horovod (>=0.21.2)", "torchtext (>=0.8)", "omegaconf (>=2.0.5)", "hydra-core (>=1.0.5)", "jsonargparse[signatures] (>=4.0.4,<5.0.0)", "gcsfs (>=2021.5.0)", "rich (>=10.2.2)"]
+loggers = ["neptune-client (>=0.10.0)", "comet-ml (>=3.1.12)", "mlflow (>=1.0.0)", "test-tube (>=0.7.5)", "wandb (>=0.8.21)"]
+test = ["coverage (>5.2.0,<6.3)", "codecov (>=2.1)", "pytest (>=6.0)", "pytest-rerunfailures (>=10.2)", "twine (==3.2)", "mypy (>=0.920)", "flake8 (>=3.9.2)", "pre-commit (>=1.0)", "cloudpickle (>=1.3)", "scikit-learn (>0.22.1)", "onnxruntime", "pandas"]
 
 [[package]]
 name = "pytorch-tree-lstm"
@@ -1840,11 +1815,11 @@ python-versions = "*"
 
 [[package]]
 name = "pywinpty"
-version = "1.1.6"
+version = "2.0.5"
 description = "Pseudo terminal support for Windows from Python."
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [[package]]
 name = "pyyaml"
@@ -1890,11 +1865,17 @@ test = ["flaky", "pytest", "pytest-qt"]
 
 [[package]]
 name = "qtpy"
-version = "1.11.3"
-description = "Provides an abstraction layer on top of the various Qt bindings (PyQt5, PyQt4 and PySide) and additional custom QWidgets."
+version = "2.0.1"
+description = "Provides an abstraction layer on top of the various Qt bindings (PyQt5/6 and PySide2/6)."
 category = "main"
 optional = false
-python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*"
+python-versions = ">=3.6"
+
+[package.dependencies]
+packaging = "*"
+
+[package.extras]
+test = ["pytest (>=6.0.0)", "pytest-cov (>=3.0.0)", "pytest-qt"]
 
 [[package]]
 name = "rdchiral"
@@ -1906,15 +1887,15 @@ python-versions = ">=3.5"
 
 [[package]]
 name = "regex"
-version = "2021.11.10"
+version = "2022.3.2"
 description = "Alternative regular expression module, to replace re."
 category = "dev"
 optional = false
-python-versions = "*"
+python-versions = ">=3.6"
 
 [[package]]
 name = "requests"
-version = "2.26.0"
+version = "2.27.1"
 description = "Python HTTP for Humans."
 category = "main"
 optional = false
@@ -1932,7 +1913,7 @@ use_chardet_on_py3 = ["chardet (>=3.0.2,<5)"]
 
 [[package]]
 name = "requests-oauthlib"
-version = "1.3.0"
+version = "1.3.1"
 description = "OAuthlib authentication support for Requests."
 category = "main"
 optional = false
@@ -1947,7 +1928,7 @@ rsa = ["oauthlib[signedtoken] (>=3.0.0)"]
 
 [[package]]
 name = "route-distances"
-version = "0.2.1"
+version = "1.0.0"
 description = "Models for calculating distances between synthesis routes"
 category = "main"
 optional = false
@@ -1958,7 +1939,7 @@ apted = ">=1.0.3,<2.0.0"
 optuna = ">=2.5.0,<3.0.0"
 pydantic = ">=1.8.0,<2.0.0"
 python-dateutil = ">=2.8.2,<3.0.0"
-pytorch-lightning = ">=1.4,<1.5"
+pytorch-lightning = ">=1.5.8,<2.0.0"
 pytorch-tree-lstm = ">=0.1.3,<0.2.0"
 scikit-learn = ">=0.24.0,<0.25.0"
 tables = ">=3.6.0,<4.0.0"
@@ -1966,8 +1947,7 @@ torch = ">=1.7.1,<2.0.0"
 
 [package.source]
 type = "url"
-url = "https://github.com/MolecularAI/route-distances/archive/refs/tags/v0.2.2.tar.gz"
-
+url = "https://github.com/MolecularAI/route-distances/archive/refs/tags/v1.0.0.tar.gz"
 [[package]]
 name = "rsa"
 version = "4.8"
@@ -2025,7 +2005,7 @@ win32 = ["pywin32"]
 
 [[package]]
 name = "setuptools-scm"
-version = "6.3.2"
+version = "6.4.2"
 description = "the blessed package to manage your versions by scm tags"
 category = "main"
 optional = false
@@ -2036,7 +2016,8 @@ packaging = ">=20.0"
 tomli = ">=1.0.0"
 
 [package.extras]
-toml = ["setuptools (>=42)", "tomli (>=1.0.0)"]
+test = ["pytest (>=6.2)", "virtualenv (>20)"]
+toml = ["setuptools (>=42)"]
 
 [[package]]
 name = "six"
@@ -2158,7 +2139,7 @@ test = ["pytest"]
 
 [[package]]
 name = "sqlalchemy"
-version = "1.4.28"
+version = "1.4.32"
 description = "Database Abstraction Library"
 category = "main"
 optional = false
@@ -2203,19 +2184,23 @@ pbr = ">=2.0.0,<2.1.0 || >2.1.0"
 
 [[package]]
 name = "tables"
-version = "3.6.1"
+version = "3.7.0"
 description = "Hierarchical datasets for Python"
 category = "main"
 optional = false
-python-versions = ">=3.5"
+python-versions = ">=3.6"
 
 [package.dependencies]
 numexpr = ">=2.6.2"
-numpy = ">=1.9.3"
+numpy = ">=1.19.0"
+packaging = "*"
+
+[package.extras]
+doc = ["sphinx (>=1.1)", "sphinx-rtd-theme", "numpydoc", "ipython"]
 
 [[package]]
 name = "tensorboard"
-version = "2.7.0"
+version = "2.8.0"
 description = "TensorBoard lets you watch Tensors Flow"
 category = "main"
 optional = false
@@ -2244,7 +2229,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "tensorboard-plugin-wit"
-version = "1.8.0"
+version = "1.8.1"
 description = "What-If Tool TensorBoard plugin."
 category = "main"
 optional = false
@@ -2252,7 +2237,7 @@ python-versions = "*"
 
 [[package]]
 name = "tensorflow"
-version = "2.7.0"
+version = "2.8.0"
 description = "TensorFlow is an open source machine learning framework for everyone."
 category = "main"
 optional = false
@@ -2261,50 +2246,43 @@ python-versions = "*"
 [package.dependencies]
 absl-py = ">=0.4.0"
 astunparse = ">=1.6.0"
-flatbuffers = ">=1.12,<3.0"
-gast = ">=0.2.1,<0.5.0"
+flatbuffers = ">=1.12"
+gast = ">=0.2.1"
 google-pasta = ">=0.1.1"
 grpcio = ">=1.24.3,<2.0"
 h5py = ">=2.9.0"
-keras = ">=2.7.0rc0,<2.8"
+keras = ">=2.8.0rc0,<2.9"
 keras-preprocessing = ">=1.1.1"
 libclang = ">=9.0.1"
-numpy = ">=1.14.5"
+numpy = ">=1.20"
 opt-einsum = ">=2.3.2"
 protobuf = ">=3.9.2"
 six = ">=1.12.0"
-tensorboard = ">=2.6,<3.0"
-tensorflow-estimator = ">=2.7.0rc0,<2.8"
-tensorflow-io-gcs-filesystem = ">=0.21.0"
+tensorboard = ">=2.8,<2.9"
+tensorflow-io-gcs-filesystem = ">=0.23.1"
 termcolor = ">=1.1.0"
+tf-estimator-nightly = "2.8.0.dev2021122109"
 typing-extensions = ">=3.6.6"
 wrapt = ">=1.11.0"
 
-[[package]]
-name = "tensorflow-estimator"
-version = "2.7.0"
-description = "TensorFlow Estimator."
-category = "main"
-optional = false
-python-versions = "*"
-
 [[package]]
 name = "tensorflow-io-gcs-filesystem"
-version = "0.23.1"
+version = "0.24.0"
 description = "TensorFlow IO"
 category = "main"
 optional = false
 python-versions = ">=3.7, <3.11"
 
 [package.extras]
-tensorflow = ["tensorflow (>=2.7.0,<2.8.0)"]
-tensorflow-cpu = ["tensorflow-cpu (>=2.7.0,<2.8.0)"]
-tensorflow-gpu = ["tensorflow-gpu (>=2.7.0,<2.8.0)"]
-tensorflow-rocm = ["tensorflow-rocm (>=2.7.0,<2.8.0)"]
+tensorflow = ["tensorflow (>=2.8.0,<2.9.0)"]
+tensorflow-aarch64 = ["tensorflow-aarch64 (>=2.8.0,<2.9.0)"]
+tensorflow-cpu = ["tensorflow-cpu (>=2.8.0,<2.9.0)"]
+tensorflow-gpu = ["tensorflow-gpu (>=2.8.0,<2.9.0)"]
+tensorflow-rocm = ["tensorflow-rocm (>=2.8.0,<2.9.0)"]
 
 [[package]]
 name = "tensorflow-serving-api"
-version = "2.7.0"
+version = "2.8.0"
 description = "TensorFlow Serving Python API."
 category = "main"
 optional = false
@@ -2313,7 +2291,7 @@ python-versions = "*"
 [package.dependencies]
 grpcio = ">=1.0,<2"
 protobuf = ">=3.6.0"
-tensorflow = ">=2.7.0,<3"
+tensorflow = ">=2.8.0,<3"
 
 [[package]]
 name = "termcolor"
@@ -2325,11 +2303,11 @@ python-versions = "*"
 
 [[package]]
 name = "terminado"
-version = "0.12.1"
+version = "0.13.3"
 description = "Tornado websocket backend for the Xterm.js Javascript terminal emulator library."
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 ptyprocess = {version = "*", markers = "os_name != \"nt\""}
@@ -2341,18 +2319,26 @@ test = ["pytest"]
 
 [[package]]
 name = "testpath"
-version = "0.5.0"
+version = "0.6.0"
 description = "Test utilities for code working with files and commands"
 category = "main"
 optional = false
 python-versions = ">= 3.5"
 
 [package.extras]
-test = ["pytest", "pathlib2"]
+test = ["pytest"]
+
+[[package]]
+name = "tf-estimator-nightly"
+version = "2.8.0.dev2021122109"
+description = "TensorFlow Estimator."
+category = "main"
+optional = false
+python-versions = "*"
 
 [[package]]
 name = "threadpoolctl"
-version = "3.0.0"
+version = "3.1.0"
 description = "threadpoolctl"
 category = "main"
 optional = false
@@ -2368,7 +2354,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
 
 [[package]]
 name = "tomli"
-version = "2.0.0"
+version = "2.0.1"
 description = "A lil' TOML parser"
 category = "main"
 optional = false
@@ -2376,7 +2362,7 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "torch"
-version = "1.10.1"
+version = "1.10.2"
 description = "Tensors and Dynamic neural networks in Python with strong GPU acceleration"
 category = "main"
 optional = false
@@ -2387,7 +2373,7 @@ typing-extensions = "*"
 
 [[package]]
 name = "torchmetrics"
-version = "0.6.2"
+version = "0.7.2"
 description = "PyTorch native Metrics"
 category = "main"
 optional = false
@@ -2396,17 +2382,18 @@ python-versions = ">=3.6"
 [package.dependencies]
 numpy = ">=1.17.2"
 packaging = "*"
+pyDeprecate = ">=0.3.0,<0.4.0"
 torch = ">=1.3.1"
 
 [package.extras]
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 [[package]]
 name = "tornado"
@@ -2418,7 +2405,7 @@ python-versions = ">= 3.5"
 
 [[package]]
 name = "tqdm"
-version = "4.62.3"
+version = "4.63.0"
 description = "Fast, Extensible Progress Meter"
 category = "main"
 optional = false
@@ -2453,7 +2440,7 @@ python-versions = "*"
 
 [[package]]
 name = "typing-extensions"
-version = "4.0.1"
+version = "4.1.1"
 description = "Backported and Experimental Type Hints for Python 3.6+"
 category = "main"
 optional = false
@@ -2461,7 +2448,7 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "urllib3"
-version = "1.26.7"
+version = "1.26.8"
 description = "HTTP library with thread-safe connection pooling, file post, and more."
 category = "main"
 optional = false
@@ -2490,7 +2477,7 @@ python-versions = "*"
 
 [[package]]
 name = "werkzeug"
-version = "2.0.2"
+version = "2.0.3"
 description = "The comprehensive WSGI web application library."
 category = "main"
 optional = false
@@ -2533,20 +2520,20 @@ typing-extensions = {version = ">=3.7.4", markers = "python_version < \"3.8\""}
 
 [[package]]
 name = "zipp"
-version = "3.6.0"
+version = "3.7.0"
 description = "Backport of pathlib-compatible object wrapper for zip files"
 category = "main"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
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+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy"]
 
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@@ -2683,8 +2666,8 @@ argon2-cffi-bindings = [
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@@ -2790,24 +2773,24 @@ cffi = [
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+    {file = "torch-1.10.2-cp37-cp37m-manylinux2014_aarch64.whl", hash = "sha256:ef99b8cca5f9358119b07956915faf6e7906f433ab4a603c160ae9de88918371"},
+    {file = "torch-1.10.2-cp37-cp37m-win_amd64.whl", hash = "sha256:d43bc3f3a2d89ae185ef96d903c935c335219231e57685658648396984e2a67a"},
+    {file = "torch-1.10.2-cp37-none-macosx_10_9_x86_64.whl", hash = "sha256:6da1b877880435440a5aa9678ef0f01986d4886416844db1d97ebfb7fd1778d0"},
+    {file = "torch-1.10.2-cp38-cp38-manylinux1_x86_64.whl", hash = "sha256:ab77a9f838874f295ed5410c0686fa22547456e0116efb281c66ef5f9d46fe28"},
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+    {file = "torch-1.10.2-cp38-none-macosx_10_9_x86_64.whl", hash = "sha256:f281438ee99bd72ad65c0bba1026a32e45c3b636bc067fc145ad291e9ea2faab"},
+    {file = "torch-1.10.2-cp38-none-macosx_11_0_arm64.whl", hash = "sha256:3592d3dd62b32760c82624e7586222747fe2281240e8653970b35f1d6d4a434c"},
+    {file = "torch-1.10.2-cp39-cp39-manylinux1_x86_64.whl", hash = "sha256:fbaf18c1b3e0b31af194a9d853e3739464cf982d279df9d34dd18f1c2a471878"},
+    {file = "torch-1.10.2-cp39-cp39-manylinux2014_aarch64.whl", hash = "sha256:97b7b0c667e8b0dd1fc70137a36e0a4841ec10ef850bda60500ad066bef3e2de"},
+    {file = "torch-1.10.2-cp39-cp39-win_amd64.whl", hash = "sha256:901b52787baeb2e9e1357ca7037da0028bc6ad743f530e0040ae96ef8e27156c"},
+    {file = "torch-1.10.2-cp39-none-macosx_10_9_x86_64.whl", hash = "sha256:5b68e9108bd7ebd99eee941686046c517cfaac5331f757bcf440fe02f2e3ced1"},
+    {file = "torch-1.10.2-cp39-none-macosx_11_0_arm64.whl", hash = "sha256:b07ef01e36b716d0d65ca60c4db0ac9d094a0e797d9b55290da4dcda91463b6c"},
 ]
 torchmetrics = [
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-    {file = "torchmetrics-0.6.2.tar.gz", hash = "sha256:a43e232a73af71febce98949122600bfafb9437eefbda28fb36f328bc02357fb"},
+    {file = "torchmetrics-0.7.2-py3-none-any.whl", hash = "sha256:d0fbf8440912ef93f22e21bae43fda8fa26a651313acc3ea93beafe3c86dd474"},
+    {file = "torchmetrics-0.7.2.tar.gz", hash = "sha256:af03334c4a33fc32a9a40b037b1ce3ff6273ea9a0050c11ddde29bf1335da95e"},
 ]
 tornado = [
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@@ -4584,8 +4524,8 @@ tornado = [
     {file = "tornado-6.1.tar.gz", hash = "sha256:33c6e81d7bd55b468d2e793517c909b139960b6c790a60b7991b9b6b76fb9791"},
 ]
 tqdm = [
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-    {file = "tqdm-4.62.3.tar.gz", hash = "sha256:d359de7217506c9851b7869f3708d8ee53ed70a1b8edbba4dbcb47442592920d"},
+    {file = "tqdm-4.63.0-py2.py3-none-any.whl", hash = "sha256:e643e071046f17139dea55b880dc9b33822ce21613b4a4f5ea57f202833dbc29"},
+    {file = "tqdm-4.63.0.tar.gz", hash = "sha256:1d9835ede8e394bb8c9dcbffbca02d717217113adc679236873eeaac5bc0b3cd"},
 ]
 traitlets = [
     {file = "traitlets-5.1.1-py3-none-any.whl", hash = "sha256:2d313cc50a42cd6c277e7d7dc8d4d7fedd06a2c215f78766ae7b1a66277e0033"},
@@ -4624,12 +4564,12 @@ typed-ast = [
     {file = "typed_ast-1.4.3.tar.gz", hash = "sha256:fb1bbeac803adea29cedd70781399c99138358c26d05fcbd23c13016b7f5ec65"},
 ]
 typing-extensions = [
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-    {file = "typing_extensions-4.0.1.tar.gz", hash = "sha256:4ca091dea149f945ec56afb48dae714f21e8692ef22a395223bcd328961b6a0e"},
+    {file = "typing_extensions-4.1.1-py3-none-any.whl", hash = "sha256:21c85e0fe4b9a155d0799430b0ad741cdce7e359660ccbd8b530613e8df88ce2"},
+    {file = "typing_extensions-4.1.1.tar.gz", hash = "sha256:1a9462dcc3347a79b1f1c0271fbe79e844580bb598bafa1ed208b94da3cdcd42"},
 ]
 urllib3 = [
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-    {file = "urllib3-1.26.7.tar.gz", hash = "sha256:4987c65554f7a2dbf30c18fd48778ef124af6fab771a377103da0585e2336ece"},
+    {file = "urllib3-1.26.8-py2.py3-none-any.whl", hash = "sha256:000ca7f471a233c2251c6c7023ee85305721bfdf18621ebff4fd17a8653427ed"},
+    {file = "urllib3-1.26.8.tar.gz", hash = "sha256:0e7c33d9a63e7ddfcb86780aac87befc2fbddf46c58dbb487e0855f7ceec283c"},
 ]
 wcwidth = [
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@@ -4640,8 +4580,8 @@ webencodings = [
     {file = "webencodings-0.5.1.tar.gz", hash = "sha256:b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923"},
 ]
 werkzeug = [
-    {file = "Werkzeug-2.0.2-py3-none-any.whl", hash = "sha256:63d3dc1cf60e7b7e35e97fa9861f7397283b75d765afcaefd993d6046899de8f"},
-    {file = "Werkzeug-2.0.2.tar.gz", hash = "sha256:aa2bb6fc8dee8d6c504c0ac1e7f5f7dc5810a9903e793b6f715a9f015bdadb9a"},
+    {file = "Werkzeug-2.0.3-py3-none-any.whl", hash = "sha256:1421ebfc7648a39a5c58c601b154165d05cf47a3cd0ccb70857cbdacf6c8f2b8"},
+    {file = "Werkzeug-2.0.3.tar.gz", hash = "sha256:b863f8ff057c522164b6067c9e28b041161b4be5ba4d0daceeaa50a163822d3c"},
 ]
 widgetsnbextension = [
     {file = "widgetsnbextension-3.5.2-py2.py3-none-any.whl", hash = "sha256:763a9fdc836d141fa080005a886d63f66f73d56dba1fb5961afc239c77708569"},
@@ -4775,6 +4715,6 @@ yarl = [
     {file = "yarl-1.7.2.tar.gz", hash = "sha256:45399b46d60c253327a460e99856752009fcee5f5d3c80b2f7c0cae1c38d56dd"},
 ]
 zipp = [
-    {file = "zipp-3.6.0-py3-none-any.whl", hash = "sha256:9fe5ea21568a0a70e50f273397638d39b03353731e6cbbb3fd8502a33fec40bc"},
-    {file = "zipp-3.6.0.tar.gz", hash = "sha256:71c644c5369f4a6e07636f0aa966270449561fcea2e3d6747b8d23efaa9d7832"},
+    {file = "zipp-3.7.0-py3-none-any.whl", hash = "sha256:b47250dd24f92b7dd6a0a8fc5244da14608f3ca90a5efcd37a3b1642fac9a375"},
+    {file = "zipp-3.7.0.tar.gz", hash = "sha256:9f50f446828eb9d45b267433fd3e9da8d801f614129124863f9c51ebceafb87d"},
 ]
diff --git a/pyproject.toml b/pyproject.toml
index d0a23fd..bbf5c46 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -23,7 +23,7 @@ apted = "^1.0.3"
 deprecated = "^1.2.10"
 grpcio = "^1.24.0"
 ipywidgets = "^7.5.1"
-jinja2 = "^2.11.0"
+jinja2 = "^3.0.0"
 jupyter = "^1.0.0"
 jupytext = "^1.3.3"
 matplotlib = "^3.0.0"
@@ -37,10 +37,10 @@ requests = "^2.23.0"
 scikit-learn = "^0.24.0"
 scipy = "^1.0"
 tables = "^3.6.1"
-tensorflow = "^2.1.0"
+tensorflow = "^2.8.0"
 tensorflow-serving-api = "^2.1.0"
 tqdm = "^4.42.1"
-route_distances = { url = "https://github.com/MolecularAI/route-distances/archive/refs/tags/v0.2.2.tar.gz" }
+route_distances = { url = "https://github.com/MolecularAI/route-distances/archive/refs/tags/v1.0.0.tar.gz" }
 
 [tool.poetry.dev-dependencies]
 black = "^20.8b1"