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toml = "*"

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flask = "*"
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description = "File identification library for Python"
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six = "*"

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python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7"
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colorama = "*"
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kernel = ["ipykernel"]
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version = "1.1.0"

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testing = ["Django (<3.1)", "colorama", "docopt", "pytest (>=3.9.0,<5.0.0)"]

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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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i18n = ["Babel (>=0.8)"]

[[package]]
category = "main"
description = "Python library for serializing any arbitrary object graph into JSON"
name = "jsonpickle"
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python-versions = ">=2.7"
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[package.dependencies]
importlib-metadata = "*"

[package.extras]
docs = ["sphinx", "jaraco.packaging (>=3.2)", "rst.linker (>=1.9)"]
testing = ["coverage (<5)", "pytest (>=3.5,<3.7.3 || >3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-black-multipy", "pytest-cov", "ecdsa", "feedparser", "numpy", "pandas", "pymongo", "sqlalchemy", "enum34", "jsonlib"]
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[[package]]
category = "main"
description = "An implementation of JSON Schema validation for Python"
name = "jsonschema"
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python-versions = "*"
version = "3.2.0"

[package.dependencies]
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pyrsistent = ">=0.14.0"
setuptools = "*"
six = ">=1.11.0"

[package.dependencies.importlib-metadata]
python = "<3.8"
version = "*"

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[[package]]
category = "main"
description = "Jupyter protocol implementation and client libraries"
name = "jupyter-client"
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python-versions = ">=3.5"
version = "6.1.6"

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python-dateutil = ">=2.1"
pyzmq = ">=13"
tornado = ">=4.1"
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test = ["async-generator", "ipykernel", "ipython", "mock", "pytest", "pytest-asyncio", "pytest-timeout"]

[[package]]
category = "main"
description = "Jupyter core package. A base package on which Jupyter projects rely."
name = "jupyter-core"
optional = false
python-versions = "!=3.0,!=3.1,!=3.2,!=3.3,!=3.4,>=2.7"
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[package.dependencies]
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traitlets = "*"

[[package]]
category = "main"
description = "A fast implementation of the Cassowary constraint solver"
name = "kiwisolver"
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python-versions = ">=3.6"
version = "1.2.0"

[[package]]
category = "main"
description = "Robust and effective logging for Python 2 and 3"
name = "logzero"
optional = false
python-versions = "*"
version = "1.5.0"

[package.dependencies]
colorama = "*"

[[package]]
category = "main"
description = "Powerful and Pythonic XML processing library combining libxml2/libxslt with the ElementTree API."
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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, != 3.4.*"
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html5 = ["html5lib"]
htmlsoup = ["beautifulsoup4"]
source = ["Cython (>=0.29.7)"]

[[package]]
category = "main"
description = "Python implementation of Markdown."
name = "markdown"
optional = false
python-versions = ">=3.5"
version = "3.2.2"

[package.dependencies]
[package.dependencies.importlib-metadata]
python = "<3.8"
version = "*"

[package.extras]
testing = ["coverage", "pyyaml"]

[[package]]
category = "main"
description = "Safely add untrusted strings to HTML/XML markup."
name = "markupsafe"
optional = false
python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*"
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[[package]]
category = "main"
description = "A lightweight library for converting complex datatypes to and from native Python datatypes."
name = "marshmallow"
optional = false
python-versions = ">=3.5"
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tests = ["pytest", "pytz", "simplejson"]

[[package]]
category = "main"
description = "Python plotting package"
name = "matplotlib"
optional = false
python-versions = ">=3.6"
version = "3.3.0"

[package.dependencies]
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kiwisolver = ">=1.0.1"
numpy = ">=1.15"
pillow = ">=6.2.0"
pyparsing = ">=2.0.3,<2.0.4 || >2.0.4,<2.1.2 || >2.1.2,<2.1.6 || >2.1.6"
python-dateutil = ">=2.1"

[[package]]
category = "dev"
description = "McCabe checker, plugin for flake8"
name = "mccabe"
optional = false
python-versions = "*"
version = "0.6.1"

[[package]]
category = "main"
description = "The fastest markdown parser in pure Python"
name = "mistune"
optional = false
python-versions = "*"
version = "0.8.4"

[[package]]
category = "dev"
description = "More routines for operating on iterables, beyond itertools"
name = "more-itertools"
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python-versions = ">=3.5"
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[[package]]
category = "main"
description = "A dot-accessible dictionary (a la JavaScript objects)"
name = "munch"
optional = false
python-versions = "*"
version = "2.5.0"

[package.dependencies]
six = "*"

[package.extras]
testing = ["pytest", "coverage", "astroid (>=1.5.3,<1.6.0)", "pylint (>=1.7.2,<1.8.0)", "astroid (>=2.0)", "pylint (>=2.3.1,<2.4.0)"]
yaml = ["PyYAML (>=5.1.0)"]

[[package]]
category = "dev"
description = "Optional static typing for Python"
name = "mypy"
optional = false
python-versions = ">=3.5"
version = "0.761"

[package.dependencies]
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typed-ast = ">=1.4.0,<1.5.0"
typing-extensions = ">=3.7.4"

[package.extras]
dmypy = ["psutil (>=4.0)"]

[[package]]
category = "main"
description = "Experimental type system extensions for programs checked with the mypy typechecker."
name = "mypy-extensions"
optional = false
python-versions = "*"
version = "0.4.3"

[[package]]
category = "main"
description = "Converting Jupyter Notebooks"
name = "nbconvert"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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defusedxml = "*"
entrypoints = ">=0.2.2"
jinja2 = ">=2.4"
jupyter-core = "*"
mistune = ">=0.8.1,<2"
nbformat = ">=4.4"
pandocfilters = ">=1.4.1"
pygments = "*"
testpath = "*"
traitlets = ">=4.2"

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execute = ["jupyter-client (>=5.3.1)"]
serve = ["tornado (>=4.0)"]
test = ["pytest", "pytest-cov", "ipykernel", "jupyter-client (>=5.3.1)", "ipywidgets (>=7)", "pebble", "mock"]

[[package]]
category = "dev"
description = "Diff and merge of Jupyter Notebooks"
name = "nbdime"
optional = false
python-versions = ">=3.5"
version = "2.0.0"

[package.dependencies]
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jinja2 = ">=2.9"
nbformat = "*"
notebook = "*"
pygments = "*"
requests = "*"
six = "*"
tornado = "*"

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[[package]]
category = "main"
description = "The Jupyter Notebook format"
name = "nbformat"
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python-versions = ">=3.5"
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jsonschema = ">=2.4,<2.5.0 || >2.5.0"
jupyter-core = "*"
traitlets = ">=4.1"

[package.extras]
test = ["pytest", "pytest-cov", "testpath"]

[[package]]
category = "main"
description = "Patch asyncio to allow nested event loops"
name = "nest-asyncio"
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python-versions = ">=3.5"
version = "1.4.0"

[[package]]
category = "dev"
description = "Python package for creating and manipulating graphs and networks"
marker = "python_version == \"3.7\""
name = "networkx"
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python-versions = ">=3.5"
version = "2.4"

[package.dependencies]
decorator = ">=4.3.0"

[package.extras]
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lxml = ["lxml"]
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pandas = ["pandas"]
pydot = ["pydot"]
pygraphviz = ["pygraphviz"]
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scipy = ["scipy"]

[[package]]
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description = "IPython widget to interactively view molecular structures and trajectories."
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python-versions = ">=3.6"
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[package.dependencies]
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ParmEd = ["parmed"]
ase = ["ase"]
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pytraj = ["pytraj"]
qcelemental = ["qcelemental"]
rdkit = ["rdkit"]
simpletraj = ["simpletraj"]

[[package]]
category = "dev"
description = "Ninja is a small build system with a focus on speed"
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python-versions = "*"
version = "1.10.0.post1"

[[package]]
category = "dev"
description = "Node.js virtual environment builder"
name = "nodeenv"
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python-versions = "*"
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[[package]]
category = "main"
description = "A web-based notebook environment for interactive computing"
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[package.dependencies]
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argon2-cffi = "*"
ipykernel = "*"
ipython-genutils = "*"
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terminado = ">=0.8.3"
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[[package]]
category = "dev"
description = "Flexible test automation."
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python-versions = ">=3.5"
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[package.dependencies]
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colorlog = ">=2.6.1,<5.0.0"
py = ">=1.4.0,<2.0.0"
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[package.extras]
tox_to_nox = ["jinja2", "tox"]

[[package]]
category = "main"
description = "NumPy is the fundamental package for array computing with Python."
name = "numpy"
optional = false
python-versions = ">=3.6"
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[[package]]
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description = "A generic, spec-compliant, thorough implementation of the OAuth request-signing logic"
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optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[package.extras]
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signals = ["blinker"]
signedtoken = ["cryptography", "pyjwt (>=1.0.0)"]

[[package]]
category = "main"
description = "Core utilities for Python packages"
name = "packaging"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
version = "20.4"

[package.dependencies]
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six = "*"

[[package]]
category = "main"
description = "Powerful data structures for data analysis, time series, and statistics"
name = "pandas"
optional = false
python-versions = ">=3.6.1"
version = "1.1.0"

[package.dependencies]
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python-dateutil = ">=2.7.3"
pytz = ">=2017.2"

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test = ["pytest (>=4.0.2)", "pytest-xdist", "hypothesis (>=3.58)"]

[[package]]
category = "main"
description = "Utilities for writing pandoc filters in python"
name = "pandocfilters"
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python-versions = "*"
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[[package]]
category = "main"
description = "A Python Parser"
name = "parso"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[package.extras]
testing = ["docopt", "pytest (>=3.0.7)"]

[[package]]
category = "dev"
description = "Utility library for gitignore style pattern matching of file paths."
name = "pathspec"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
version = "0.8.0"

[[package]]
category = "dev"
description = "Python Build Reasonableness"
name = "pbr"
optional = false
python-versions = "*"
version = "5.4.5"

[[package]]
category = "main"
description = "Pexpect allows easy control of interactive console applications."
marker = "python_version >= \"3.3\" and sys_platform != \"win32\" or sys_platform != \"win32\""
name = "pexpect"
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python-versions = "*"
version = "4.8.0"

[package.dependencies]
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[[package]]
category = "main"
description = "Tiny 'shelve'-like database with concurrency support"
name = "pickleshare"
optional = false
python-versions = "*"
version = "0.7.5"

[[package]]
category = "main"
description = "Python Imaging Library (Fork)"
name = "pillow"
optional = false
python-versions = ">=3.5"
version = "7.2.0"

[[package]]
category = "dev"
description = "plugin and hook calling mechanisms for python"
name = "pluggy"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
version = "0.13.1"

[package.dependencies]
[package.dependencies.importlib-metadata]
python = "<3.8"
version = ">=0.12"

[package.extras]
dev = ["pre-commit", "tox"]

[[package]]
category = "dev"
description = "A framework for managing and maintaining multi-language pre-commit hooks."
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identify = ">=1.0.0"
nodeenv = ">=0.11.1"
pyyaml = ">=5.1"
toml = "*"
virtualenv = ">=20.0.8"

[package.dependencies.importlib-metadata]
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[[package]]
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description = "A Python Progressbar library to provide visual (yet text based) progress to long running operations."
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python-versions = "*"
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[package.dependencies]
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six = "*"

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[[package]]
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python-versions = "*"
version = "0.8.0"

[package.extras]
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[[package]]
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[package.dependencies]
wcwidth = "*"

[[package]]
category = "main"
description = "Protocol Buffers"
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python-versions = "*"
version = "3.12.4"

[package.dependencies]
setuptools = "*"
six = ">=1.9"

[[package]]
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description = "Cross-platform lib for process and system monitoring in Python."
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python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[package.extras]
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[[package]]
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python-versions = "*"
version = "0.6.0"

[[package]]
category = "dev"
description = "library with cross-python path, ini-parsing, io, code, log facilities"
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version = "1.9.0"

[[package]]
category = "main"
description = "Get CPU info with pure Python 2 & 3"
name = "py-cpuinfo"
optional = false
python-versions = "*"
version = "7.0.0"

[[package]]
category = "main"
description = "Python library for Apache Arrow"
name = "pyarrow"
optional = false
python-versions = ">=3.5"
version = "1.0.0"

[package.dependencies]
numpy = ">=1.14"

[[package]]
category = "main"
description = "ASN.1 types and codecs"
name = "pyasn1"
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python-versions = "*"
version = "0.4.8"

[[package]]
category = "main"
description = "A collection of ASN.1-based protocols modules."
name = "pyasn1-modules"
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python-versions = "*"
version = "0.2.8"

[package.dependencies]
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[[package]]
category = "dev"
description = "Python style guide checker"
name = "pycodestyle"
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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[[package]]
category = "main"
description = "C parser in Python"
name = "pycparser"
optional = false
python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
version = "2.20"

[[package]]
category = "dev"
description = "Python docstring style checker"
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python-versions = ">=3.5"
version = "5.0.2"

[package.dependencies]
snowballstemmer = "*"

[[package]]
category = "dev"
description = "passive checker of Python programs"
name = "pyflakes"
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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[[package]]
category = "main"
description = "Pygments is a syntax highlighting package written in Python."
name = "pygments"
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python-versions = ">=3.5"
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[[package]]
category = "main"
description = "PSI-MI/IMEx Data Access"
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version = "0.0.12"

[package.dependencies]
lxml = ">=3.5.0"
zeep = ">=3.4"

[package.source]
reference = "3d8460fe070456f45900eef8ad516639be57a19c"
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[[package]]
category = "main"
description = "Python parsing module"
name = "pyparsing"
optional = false
python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
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[[package]]
category = "main"
description = "A Python wrapper for the RCSB Protein Data Bank (PDB) API"
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python-versions = "*"
version = "1.300"

[package.dependencies]
beautifulsoup4 = "*"
xmltodict = "*"

[[package]]
category = "main"
description = "Persistent/Functional/Immutable data structures"
name = "pyrsistent"
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python-versions = "*"
version = "0.16.0"

[package.dependencies]
six = "*"

[[package]]
category = "dev"
description = "pytest: simple powerful testing with Python"
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[package.dependencies]
atomicwrites = ">=1.0"
attrs = ">=17.4.0"
colorama = "*"
more-itertools = ">=4.0.0"
packaging = "*"
pluggy = ">=0.12,<1.0"
py = ">=1.5.0"
wcwidth = "*"

[package.dependencies.importlib-metadata]
python = "<3.8"
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[package.extras]
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testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"]

[[package]]
category = "dev"
description = "Pytest plugin for measuring coverage."
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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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[package.dependencies]
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[package.extras]
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[[package]]
category = "dev"
description = "Thin-wrapper around the mock package for easier use with py.test"
name = "pytest-mock"
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python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
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[package.dependencies]
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[package.extras]
dev = ["pre-commit", "tox"]

[[package]]
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py-cpuinfo = ">=4.0"
wrapt = ">=1.0,<2.0"

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category = "dev"
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category = "dev"
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description = "A modern CSS selector implementation for Beautiful Soup."
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[[package]]
category = "dev"
description = "Python documentation generator"
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optional = false
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Pygments = ">=2.0"
alabaster = ">=0.7,<0.8"
babel = ">=1.3,<2.0 || >2.0"
colorama = ">=0.3.5"
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sphinxcontrib-devhelp = "*"
sphinxcontrib-htmlhelp = "*"
sphinxcontrib-jsmath = "*"
sphinxcontrib-qthelp = "*"
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category = "dev"
description = "Type hints (PEP 484) support for the Sphinx autodoc extension"
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category = "dev"
description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books"
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test = ["pytest", "html5lib"]

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category = "dev"
description = "A sphinx extension which renders display math in HTML via JavaScript"
name = "sphinxcontrib-jsmath"
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python-versions = ">=3.5"
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category = "dev"
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werkzeug = ">=0.11.15"

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future = "*"
numpy = "*"

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