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environment.yaml
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name: ScaffoldGVAE
channels:
- rdkit
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- blas=1.0=mkl
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2022.9.24=ha878542_0
- cairo=1.16.0=h18b612c_1001
- certifi=2021.5.30=py36h5fab9bb_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd8ed1ab_0
- dataclasses=0.8=pyh4f3eec9_6
- decorator=5.1.1=pyhd3eb1b0_0
- ffmpeg=4.3=hf484d3e_0
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- giflib=5.2.1=h7b6447c_0
- glib=2.63.1=h5a9c865_0
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- icu=58.2=he6710b0_3
- intel-openmp=2022.1.0=h9e868ea_3769
- jpeg=9e=h7f8727e_0
- kiwisolver=1.3.1=py36h605e78d_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libboost=1.73.0=h3ff78a5_11
- libedit=3.1.20210910=h7f8727e_0
- libffi=3.2.1=hf484d3e_1007
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.2=h7f8727e_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.2.0=h85742a9_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.0.3=h7f8727e_2
- libuv=1.40.0=h7b6447c_0
- libwebp=1.2.2=h55f646e_0
- libwebp-base=1.2.2=h7f8727e_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h74e7548_0
- lz4-c=1.9.3=h295c915_1
- matplotlib-base=3.3.4=py36hd391965_0
- mkl=2020.2=256
- mkl-service=2.3.0=py36he8ac12f_0
- mkl_fft=1.3.0=py36h54f3939_0
- mkl_random=1.1.1=py36h0573a6f_0
- ncurses=6.3=h5eee18b_3
- nettle=3.7.3=hbbd107a_1
- numpy-base=1.19.2=py36hfa32c7d_0
- olefile=0.46=pyhd3eb1b0_0
- openbabel=3.1.1=py36he0ca515_2
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1o=h166bdaf_0
- pandas=1.1.5=py36ha9443f7_0
- pcre=8.45=h295c915_0
- pillow=8.3.1=py36h5aabda8_0
- pip=21.2.2=py36h06a4308_0
- pixman=0.38.0=h516909a_1003
- pomegranate=0.14.4=py36h9a67853_0
- py-boost=1.73.0=py36ha9443f7_11
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.6.10=h191fe78_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.6=2_cp36m
- pytorch=1.10.2=py3.6_cuda11.3_cudnn8.2.0_0
- pytorch-mutex=1.0=cuda
- pytz=2021.3=pyhd3eb1b0_0
- rdkit=2020.09.1.0=py36hd50e099_1
- readline=7.0=ha6073c6_4
- setuptools=58.0.4=py36h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.33.0=h62c20be_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.10.2=py36_cu113
- torchvision=0.11.3=py36_cu113
- tornado=6.1=py36h8f6f2f9_1
- typing_extensions=4.1.1=pyh06a4308_0
- wheel=0.37.1=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.2=h470a237_5
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zlib=1.2.12=h5eee18b_3
- zstd=1.4.9=haebb681_0
- pip:
- aiocontextvars==0.2.2
- attrs==22.2.0
- biopython==1.79
- boto3==1.23.10
- botocore==1.26.10
- cached-property==1.5.2
- charset-normalizer==2.0.12
- contextvars==2.4
- fcd-torch==1.0.7
- filelock==3.4.1
- googledrivedownloader==0.4
- h5py==3.1.0
- idna==3.4
- immutables==0.19
- importlib-metadata==4.8.3
- importlib-resources==5.4.0
- iniconfig==1.1.1
- isodate==0.6.1
- jinja2==3.0.3
- jmespath==0.10.0
- joblib==1.1.0
- lmdb==1.4.1
- loguru==0.6.0
- markupsafe==2.0.1
- networkx==2.3
- numpy==1.19.5
- packaging==21.3
- pexpect==4.8.0
- pluggy==1.0.0
- protobuf==3.19.6
- ptyprocess==0.7.0
- py==1.11.0
- pytest==7.0.1
- python-louvain==0.16
- pyyaml==6.0
- rdflib==5.0.0
- requests==2.27.1
- s3transfer==0.5.2
- scaffoldgraph==1.1.2
- scikit-learn==0.24.2
- scipy==1.5.4
- seaborn==0.11.2
- tape-proteins==0.5
- tensorboardx==2.6
- threadpoolctl==3.1.0
- tomli==1.2.3
- torch-cluster==1.5.9
- torch-geometric==1.7.1
- torch-scatter==2.0.9
- torch-sparse==0.6.12
- torch-spline-conv==1.2.1
- torchtext==0.11.2
- tqdm==4.64.1
- urllib3==1.26.13
- wget==3.2
- yacs==0.1.8
- zipp==3.6.0
prefix: /home/huchao/anaconda3/envs/my-rdkit-env