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environment.yaml
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environment.yaml
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name: hierdiff
channels:
- pyg
- <unknown>
- bioconda
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
- conda-forge
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main/
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/pytorch/
- defaults
dependencies:
- cudatoolkit=11.1.1=h6406543_8
- torch=1.9.0
- matplotlib-base=3.3.4=py38h0efea84_0
- mkl=2021.4.0=h06a4308_640
- mmseqs2=13.45111=h95f258a_1
- python=3.8.10=h12debd9_8
- python-dateutil=2.8.2=pyhd8ed1ab_0
- qvina=2.1.0=h8b68381_1
- rdkit=2020.09.5=py38h2bca085_0
- six=1.16.0=pyhd3eb1b0_0
- tqdm=4.61.2=pyhd3eb1b0_1
- yaml=0.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=ha95c52a_0
- pip=22.0.4
- pip:
- biopython==1.79
- colorama==0.4.3
- colorlog==6.6.0
- commonmark==0.9.1
- configparser==5.2.0
- easydict==1.9
- hydra-colorlog==1.1.0
- hydra-core==1.1.0
- imageio==2.16.1
- lmdb==1.3.0
- markdown==3.3.6
- matplotlib==3.5.0
- msgpack==1.0.3
- networkx==2.7
- pandas==1.4.1
- psutil==5.8.0
- pytorch-lightning==1.5.6
- pyyaml==5.3.1
- scikit-learn==1.0.2
- scipy==1.7.3
- seaborn==0.11.2
- setuptools==49.1.0
- setuptools-scm==6.3.2
- sklearn==0.0
- tabulate==0.8.9
- tensorboard==2.7.0
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.0
- tensorboardx==2.5
- termcolor==1.1.0
- terminado==0.12.1
- timm==0.3.2
- torch==1.9.0
- vina==1.2.3
- biopandas==0.4.1
- rmsd==1.5.1
- pathos==0.3.0