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env.yaml
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env.yaml
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name: molml
channels:
- defaults
dependencies:
- ca-certificates=2023.05.30
- libcxx=14.0.6
- libffi=3.4.4
- ncurses=6.4
- openssl=3.0.10
- pip=23.2.1
- python=3.9.17
- readline=8.2
- setuptools=68.0.0
- sqlite=3.41.2
- tk=8.6.12
- wheel=0.38.4
- xz=5.4.2
- zlib=1.2.13
- pip:
- appdirs==1.4.4
- attrs==21.4.0
- batchbald-redux==2.0.5
- bcrypt==4.0.1
- blackhc-project==2.7.0
- bleach==6.0.0
- certifi==2023.7.22
- cffi==1.15.1
- charset-normalizer==3.2.0
- chembl-webresource-client==0.10.8
- chembl_structure_pipeline==1.2.2
- contourpy==1.1.0
- cryptography==41.0.3
- cycler==0.11.0
- docutils==0.20.1
- easydict==1.10
- filelock==3.12.2
- fonttools==4.42.0
- fs==2.4.16
- fs-sshfs==1.0.1
- gitdb==4.0.10
- gitpython==3.1.32
- h5py==3.9.0
- idna==3.4
- importlib-metadata==6.8.0
- importlib-resources==6.0.1
- itsdangerous==2.1.2
- jaraco-classes==3.3.0
- jinja2==3.1.2
- joblib==1.3.1
- keyring==24.2.0
- kiwisolver==1.4.4
- laaos==2.1.1
- levenshtein==0.21.1
- llvmlite==0.40.1
- markdown-it-py==3.0.0
- markupsafe==2.1.3
- matplotlib==3.7.2
- mdurl==0.1.2
- more-itertools==10.1.0
- mpmath==1.3.0
- networkx==3.1
- numba==0.57.1
- numpy==1.24.4
- packaging==23.1
- pandas==2.0.3
- paramiko==2.12.0
- pillow==10.0.0
- pkginfo==1.9.6
- property-cached==1.6.4
- psutil==5.9.5
- pyaml==23.7.0
- pycparser==2.21
- pygments==2.16.1
- pynacl==1.5.0
- pynndescent==0.5.10
- pyparsing==3.0.9
- python-dateutil==2.8.2
- python-levenshtein==0.21.1
- pytz==2023.3
- pyyaml==6.0.1
- rapidfuzz==3.2.0
- rdkit==2023.3.2
- readme-renderer==40.0
- requests==2.31.0
- requests-cache==0.7.5
- requests-toolbelt==1.0.0
- rfc3986==2.0.0
- rich==13.5.2
- scikit-learn==1.3.0
- scikit-optimize==0.9.0
- scipy==1.11.1
- seaborn==0.12.2
- six==1.16.0
- smmap==5.0.0
- sympy==1.12
- threadpoolctl==3.2.0
- toma==1.1.0
- torch==2.0.1
- torch-geometric==2.3.1
- torchaudio==2.0.2
- torchvision==0.15.2
- tqdm==4.65.1
- twine==4.0.2
- typing-extensions==4.7.1
- tzdata==2023.3
- umap==0.1.1
- umap-learn==0.5.3
- url-normalize==1.4.3
- urllib3==2.0.4
- webencodings==0.5.1
- zipp==3.16.2