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environment.yml
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environment.yml
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name: chemenv
channels:
- rdkit
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- beautifulsoup4=4.9.3=pyhb0f4dca_0
- blas=1.0=mkl
- brotlipy=0.7.0=py36h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.4.13=h06a4308_1
- cairo=1.14.12=h8948797_3
- certifi=2020.12.5=py36h06a4308_0
- cffi=1.14.0=py36h2e261b9_0
- chardet=3.0.4=py36h06a4308_1003
- conda=4.9.2=py36h06a4308_0
- conda-build=3.20.5=py36_1
- conda-package-handling=1.7.2=py36h03888b9_0
- cryptography=3.3.1=py36h3c74f83_0
- cudatoolkit=10.0.130=0
- cudnn=7.6.5=cuda10.0_0
- et_xmlfile=1.0.1=py_1001
- filelock=3.0.12=py_0
- fontconfig=2.13.0=h9420a91_0
- freetype=2.10.4=h5ab3b9f_0
- glib=2.63.1=h5a9c865_0
- glob2=0.7=py_0
- icu=58.2=he6710b0_3
- idna=2.10=py_0
- intel-openmp=2020.2=254
- jdcal=1.4.1=py_0
- jinja2=2.11.2=py_0
- jpeg=9b=h024ee3a_2
- lcms2=2.11=h396b838_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libarchive=3.4.2=h62408e4_0
- libboost=1.73.0=h37e3b65_11
- libedit=3.1.20191231=h14c3975_1
- libffi=3.2.1=hf484d3e_1007
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran-ng=7.3.0=hdf63c60_0
- liblief=0.10.1=he6710b0_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.1.0=h2733197_1
- libuuid=1.0.3=h1bed415_2
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- lz4-c=1.9.2=heb0550a_3
- markupsafe=1.1.1=py36h7b6447c_0
- mkl=2020.2=256
- mkl-service=2.3.0=py36he8ac12f_0
- mkl_fft=1.2.0=py36h23d657b_0
- mkl_random=1.1.1=py36h0573a6f_0
- ncurses=6.2=he6710b0_1
- ninja=1.10.2=py36hff7bd54_0
- numpy=1.19.2=py36h54aff64_0
- numpy-base=1.19.2=py36hfa32c7d_0
- olefile=0.46=py_0
- openpyxl=3.0.7=pyhd3eb1b0_0
- openssl=1.1.1k=h27cfd23_0
- pandas=1.1.3=py36he6710b0_0
- patchelf=0.12=h2531618_1
- pcre=8.44=he6710b0_0
- pillow=8.0.1=py36he98fc37_0
- pip=20.3.1=py36h06a4308_0
- pixman=0.40.0=h7b6447c_0
- pkginfo=1.6.1=py36h06a4308_0
- psutil=5.7.2=py36h7b6447c_0
- py-boost=1.73.0=py36h962f231_11
- py-lief=0.10.1=py36h403a769_0
- pycosat=0.6.3=py36h27cfd23_0
- pycparser=2.20=py_2
- pyopenssl=20.0.0=pyhd3eb1b0_1
- pysocks=1.7.1=py36h06a4308_0
- python=3.6.10=h191fe78_1
- python-dateutil=2.8.1=py_0
- python-libarchive-c=2.9=py_0
- pytorch=1.1.0=cuda100py36he554f03_0
- pytz=2020.4=pyhd3eb1b0_0
- pyyaml=5.3.1=py36h7b6447c_1
- rdkit=2020.09.1.0=py36hd50e099_1
- readline=7.0=ha6073c6_4
- requests=2.25.0=pyhd3eb1b0_0
- ripgrep=12.1.1=0
- ruamel_yaml=0.15.87=py36h7b6447c_1
- scipy=1.5.2=py36h0b6359f_0
- setuptools=51.0.0=py36h06a4308_2
- six=1.15.0=py36h06a4308_0
- soupsieve=2.0.1=py_0
- sqlite=3.33.0=h62c20be_0
- tk=8.6.10=hbc83047_0
- tqdm=4.54.1=pyhd3eb1b0_0
- urllib3=1.25.11=py_0
- wheel=0.36.1=pyhd3eb1b0_0
- xlrd=2.0.1=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- yaml=0.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.5=h9ceee32_0
- pip:
- deepsmiles==1.0.1
- fcd-torch==1.0.7
- selfies==1.0.2
prefix: /home/skinnim/.conda/envs/chemenv