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environment.yaml
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environment.yaml
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name: solv_rdkit_2020
channels:
- rdkit
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- ase=3.22.1=pyhd8ed1ab_1
- blas=1.0=mkl
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2022.6.15=ha878542_0
- cairo=1.16.0=h19f5f5c_2
- certifi=2021.5.30=py36h5fab9bb_0
- click=8.0.0=py36h5fab9bb_0
- cpuonly=2.0=0
- cycler=0.11.0=pyhd8ed1ab_0
- dataclasses=0.8=pyh4f3eec9_6
- flask=2.0.3=pyhd8ed1ab_0
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- glib=2.69.1=h4ff587b_1
- icu=58.2=he6710b0_3
- intel-openmp=2022.0.1=h06a4308_3633
- itsdangerous=2.0.1=pyhd8ed1ab_0
- jinja2=3.0.3=pyhd8ed1ab_0
- jpeg=9e=h7f8727e_0
- kiwisolver=1.3.1=py36h605e78d_1
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libboost=1.73.0=h3ff78a5_11
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=7.5.0=h14aa051_20
- libgfortran4=7.5.0=h14aa051_20
- libgomp=11.2.0=h1234567_1
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h7f8727e_2
- libuv=1.40.0=h7b6447c_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
- markupsafe=2.0.1=py36h8f6f2f9_0
- 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
- numpy=1.19.2=py36h54aff64_0
- numpy-base=1.19.2=py36hfa32c7d_0
- olefile=0.46=py36_0
- openbabel=3.1.1=py36he0ca515_2
- openjpeg=2.4.0=h3ad879b_0
- openssl=1.1.1o=h166bdaf_0
- pandas=1.1.5=py36ha9443f7_0
- pcre=8.45=h295c915_0
- pillow=8.3.1=py36h2c7a002_0
- pip=21.2.2=py36h06a4308_0
- pixman=0.40.0=h7f8727e_1
- py-boost=1.73.0=py36ha9443f7_11
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.6.13=h12debd9_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.6=2_cp36m
- pytorch=1.10.2=py3.6_cpu_0
- pytorch-mutex=1.0=cpu
- pytz=2021.3=pyhd3eb1b0_0
- rdkit=2020.09.1.0=py36hd50e099_1
- readline=8.1.2=h7f8727e_1
- setuptools=58.0.4=py36h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.39.2=h5082296_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.1=py36h8f6f2f9_1
- typing_extensions=4.1.1=pyh06a4308_0
- werkzeug=2.0.2=pyhd8ed1ab_0
- wheel=0.37.1=pyhd3eb1b0_0
- xz=5.2.5=h7f8727e_1
- zlib=1.2.12=h7f8727e_2
- zstd=1.4.9=haebb681_0
- pip:
- charset-normalizer==2.0.12
- decorator==4.4.2
- freesasa==2.1.0
- googledrivedownloader==0.4
- idna==3.3
- importlib-resources==5.4.0
- isodate==0.6.1
- joblib==1.1.0
- lark-parser==0.12.0
- networkx==2.5.1
- pyyaml==6.0
- rdflib==5.0.0
- requests==2.27.1
- scikit-learn==0.24.2
- scipy==1.5.4
- threadpoolctl==3.1.0
- torch-geometric==2.0.3
- torch-scatter==2.0.9
- torch-sparse==0.6.12
- torchani==2.2
- tqdm==4.64.0
- urllib3==1.26.11
- yacs==0.1.8
- zipp==3.6.0
prefix: /localhome/anaconda3/envs/solv_rdkit_2020