To Boldly Go Where No One |

园龄:粉丝:关注:

【计算化学与深度学习】浅谈deepchem的环境配置

0.前言

众所周知deepchem 是一个化学学科特化的深度学习框架。铸币的笔者配了一周环境,出现了各种各样的问题才最终解决,下面和大家分享一下我的解决办法

1.笔者的环境

笔者使用的环境配置如下:

  • 操作系统:Ubuntu 24.04.01 LTS
  • GPU: Nvidia RTX 3050Ti Laptop
  • python = 3.7
  • deepchem = 2.5.0

2.环境配置方法

2.1 虚拟环境的创建以及tensorflow的下载

我首先配置了tensorflow 和 pytorch 环境,具体方法参考了 知乎@对网名没有头绪 的文章
不踩坑:Ubuntu下安装TensorFlow的最简单方法(无需手动安装CUDA和cuDNN)
具体配置方法不再赘述,注意请大家自行安装Anaconda或者Miniconda,由于官网下载相应安装文件较慢,推荐大家搜索中科大镜像源下载安装文件
需要注意的是:文章中推荐安装python3.6版本,但是我在安装完成以后发现会出现TypeError错误,经询问后尝试了python=3.7 解决了问题(推荐尝试python>=3.7, < 3.12)
关于pytorch的安装方法我直接使用conda安装

conda install pytorch

2.2 deepchem下载

根据官网文档建议可以直接使用

pip install deepchem

或者

conda install -c conda-forge deepchem

安装deepchem
如果出现 HTTPS ERROR重新输入命令安装即可

3.从yaml文件配置deepchem开发环境

以下是笔者自己导出的deepchem开发环境,各位只需要根据自己anaconda3或者miniconda安装位置更改prefixname 即可
导入环境命令如下:

conda env create -f filename.yaml

将下面内容粘贴保存至一个yaml文件中即可

name: deepchem
channels:
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge
  - defaults
  - https://repo.anaconda.com/pkgs/main
  - https://repo.anaconda.com/pkgs/r
dependencies:
  - _anaconda_depends=2022.10=py37_2
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_kmp_llvm
  - _tflow_select=2.1.0=gpu
  - abseil-cpp=20210324.2=h9c3ff4c_0
  - absl-py=2.0.0=pyhd8ed1ab_0
  - aiohttp=3.8.3=py37h5eee18b_0
  - aiosignal=1.2.0=pyhd3eb1b0_0
  - alabaster=0.7.13=pyhd8ed1ab_0
  - alsa-lib=1.2.13=hb9d3cd8_0
  - anaconda=custom=py37_1
  - anaconda-client=1.11.3=pyhd8ed1ab_0
  - anaconda-project=0.11.1=pyhd8ed1ab_0
  - anyio=3.5.0=py37h06a4308_0
  - appdirs=1.4.4=pyhd3eb1b0_0
  - argh=0.31.0=pyhd8ed1ab_0
  - argon2-cffi=21.3.0=pyhd3eb1b0_0
  - argon2-cffi-bindings=21.2.0=py37h7f8727e_0
  - asn1crypto=1.5.1=pyhd8ed1ab_0
  - astor=0.8.1=pyh9f0ad1d_0
  - astroid=2.14.2=py37h06a4308_0
  - astropy=4.3.1=py37h09021b7_0
  - astunparse=1.6.3=pyhd8ed1ab_2
  - async-timeout=4.0.2=py37h06a4308_0
  - async_generator=1.10=pyhd8ed1ab_1
  - asynctest=0.13.0=py_0
  - atomicwrites=1.4.1=pyhd8ed1ab_0
  - attrs=22.2.0=pyh71513ae_0
  - automat=20.2.0=py_0
  - autopep8=2.0.2=pyhd8ed1ab_0
  - babel=2.11.0=pyhd8ed1ab_0
  - backcall=0.2.0=pyh9f0ad1d_0
  - backports=1.0=pyhd8ed1ab_4
  - backports.functools_lru_cache=2.0.0=pyhd8ed1ab_0
  - backports.shutil_get_terminal_size=1.0.0=py_3
  - bcrypt=3.2.0=py37h5eee18b_1
  - beautifulsoup4=4.12.3=pyha770c72_0
  - bitarray=2.5.1=py37h5eee18b_0
  - bkcharts=0.2=py37h06a4308_1
  - blas=1.0=openblas
  - blas-devel=3.9.0=26_linux64_openblas
  - bleach=6.1.0=pyhd8ed1ab_0
  - blinker=1.5=pyhd8ed1ab_0
  - blosc=1.21.5=h0f2a231_0
  - bokeh=2.4.3=py37h06a4308_0
  - boost=1.78.0=py37h48bf904_0
  - boost-cpp=1.78.0=h2c5509c_4
  - boto=2.49.0=py_0
  - boto3=1.24.28=py37h06a4308_0
  - botocore=1.27.59=py37h06a4308_0
  - bottleneck=1.3.5=py37h7deecbd_0
  - brotli=1.0.9=h5eee18b_9
  - brotli-bin=1.0.9=h5eee18b_9
  - brotlipy=0.7.0=py37h27cfd23_1003
  - bzip2=1.0.8=h4bc722e_7
  - c-ares=1.34.4=hb9d3cd8_0
  - ca-certificates=2025.1.31=hbcca054_0
  - cachetools=4.2.4=pyhd8ed1ab_0
  - cairo=1.16.0=hb05425b_5
  - certifi=2022.12.7=py37h06a4308_0
  - cffi=1.15.1=py37h5eee18b_3
  - chardet=4.0.0=py37h06a4308_1003
  - charset-normalizer=2.1.1=pyhd8ed1ab_0
  - click=8.0.4=py37h06a4308_0
  - cloudpickle=2.2.1=pyhd8ed1ab_0
  - clyent=1.2.2=py_1
  - colorama=0.4.5=pyhd8ed1ab_0
  - colorcet=3.0.1=py37h06a4308_0
  - conda-pack=0.7.0=pyh6c4a22f_0
  - conda-package-handling=2.0.2=py37h06a4308_0
  - conda-package-streaming=0.7.0=py37h06a4308_0
  - constantly=15.1.0=pyh2b92418_0
  - contextlib2=21.6.0=pyhd8ed1ab_0
  - cryptography=39.0.1=py37h9ce1e76_0
  - cssselect=1.1.0=pyhd3eb1b0_0
  - cudatoolkit=10.1.243=h6d9799a_13
  - cudnn=7.6.5.32=hc0a50b0_1
  - cupti=10.1.168=0
  - curl=7.87.0=h6312ad2_0
  - cycler=0.11.0=pyhd8ed1ab_0
  - cyrus-sasl=2.1.28=h9c0eb46_1
  - cython=0.29.33=py37h6a678d5_0
  - cytoolz=0.12.0=py37h5eee18b_0
  - daal4py=2021.6.0=py37h79cecc1_1
  - dal=2021.6.0=hdb19cb5_916
  - dask=2021.3.0=pyhd8ed1ab_0
  - dask-core=2021.3.0=pyhd8ed1ab_0
  - dataclasses=0.8=pyh6d0b6a4_7
  - datashader=0.14.4=py37h06a4308_0
  - datashape=0.5.4=py37h06a4308_1
  - dbus=1.13.18=hb2f20db_0
  - decorator=5.1.1=pyhd8ed1ab_0
  - deepchem=2.5.0=pyhd8ed1ab_0
  - defusedxml=0.7.1=pyhd8ed1ab_0
  - diff-match-patch=20200713=pyh9f0ad1d_0
  - dill=0.3.6=py37h06a4308_0
  - distributed=2021.4.1=py37h06a4308_0
  - docutils=0.18.1=py37h06a4308_3
  - entrypoints=0.4=pyhd8ed1ab_0
  - et_xmlfile=1.1.0=pyhd8ed1ab_0
  - expat=2.6.4=h5888daf_0
  - fastcache=1.1.0=py37h7b6447c_0
  - fftw=3.3.9=h5eee18b_2
  - filelock=3.4.1=pyhd8ed1ab_0
  - flake8=5.0.4=pyhd8ed1ab_0
  - flask=2.0.3=pyhd8ed1ab_0
  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
  - font-ttf-inconsolata=3.000=h77eed37_0
  - font-ttf-source-code-pro=2.038=h77eed37_0
  - font-ttf-ubuntu=0.83=h77eed37_3
  - fontconfig=2.14.2=h14ed4e7_0
  - fonts-conda-ecosystem=1=0
  - fonts-conda-forge=1=0
  - fonttools=4.25.0=pyhd3eb1b0_0
  - freetype=2.12.1=h267a509_2
  - fribidi=1.0.10=h36c2ea0_0
  - frozenlist=1.3.3=py37h5eee18b_0
  - fsspec=2023.1.0=pyhd8ed1ab_0
  - future=0.18.3=py37h06a4308_0
  - gast=0.3.3=py_0
  - gensim=4.1.2=py37h295c915_0
  - get_terminal_size=1.0.0=haa9412d_0
  - gevent=22.10.2=py37h5eee18b_0
  - giflib=5.2.2=hd590300_0
  - glib=2.80.2=hf974151_0
  - glib-tools=2.80.2=hb6ce0ca_0
  - glob2=0.7=py_0
  - gmp=6.3.0=hac33072_2
  - gmpy2=2.1.2=py37heeb90bb_0
  - google-auth=1.35.0=pyh6c4a22f_0
  - google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
  - google-pasta=0.2.0=pyh8c360ce_0
  - graphite2=1.3.14=h295c915_1
  - greenlet=2.0.1=py37h6a678d5_0
  - grpc-cpp=1.45.2=hd8f4eba_3
  - grpcio=1.42.0=py37hce63b2e_0
  - gst-plugins-base=1.14.1=h6a678d5_1
  - gstreamer=1.14.1=h5eee18b_1
  - h5py=2.10.0=py37hd6299e0_1
  - harfbuzz=10.2.0=hf296adc_0
  - hdf5=1.10.6=nompi_h6a2412b_1114
  - heapdict=1.0.1=py_0
  - holoviews=1.15.4=py37h06a4308_0
  - html5lib=1.1=pyh9f0ad1d_0
  - hvplot=0.8.2=py37h06a4308_0
  - hyperlink=21.0.0=pyhd3eb1b0_0
  - icu=73.2=h59595ed_0
  - idna=3.10=pyhd8ed1ab_0
  - idna_ssl=1.1.0=pyhd8ed1ab_1002
  - imagecodecs-lite=2019.12.3=py37hc105733_5
  - imageio=2.36.0=pyh12aca89_1
  - imagesize=1.4.1=pyhd8ed1ab_0
  - immutables=0.16=py37h7f8727e_1
  - importlib-metadata=4.11.3=py37h06a4308_0
  - importlib_metadata=4.11.3=hd3eb1b0_0
  - incremental=22.10.0=pyhd3eb1b0_0
  - iniconfig=1.1.1=pyh9f0ad1d_0
  - intake=0.6.6=py37h06a4308_0
  - intel-openmp=2023.1.0=hdb19cb5_46306
  - intervaltree=3.1.0=pyhd8ed1ab_1
  - ipykernel=5.3.4=py37h5ca1d4c_0
  - ipython=7.22.0=py37hb070fc8_0
  - ipython_genutils=0.2.0=pyhd8ed1ab_1
  - ipywidgets=7.7.4=pyhd8ed1ab_0
  - isort=5.10.1=pyhd8ed1ab_0
  - itemadapter=0.3.0=pyhd3eb1b0_0
  - itemloaders=1.0.4=pyhd3eb1b0_1
  - itsdangerous=2.0.1=pyhd8ed1ab_0
  - jbig=2.1=h7f98852_2003
  - jdcal=1.4.1=py_0
  - jedi=0.15.2=py37_0
  - jeepney=0.7.1=pyhd8ed1ab_0
  - jinja2=3.0.3=pyhd8ed1ab_0
  - jmespath=0.10.0=pyhd3eb1b0_0
  - joblib=1.2.0=pyhd8ed1ab_0
  - jpeg=9e=h0b41bf4_3
  - jq=1.7.1=h5eee18b_0
  - json-rpc=1.12.2=py_0
  - json5=0.9.5=pyh9f0ad1d_0
  - jsonschema=4.1.2=pyhd8ed1ab_0
  - jupyter=1.0.0=pyhd8ed1ab_10
  - jupyter_client=7.1.2=pyhd8ed1ab_0
  - jupyter_console=6.5.1=pyhd8ed1ab_0
  - jupyter_core=4.11.2=py37h06a4308_0
  - jupyter_server=1.13.2=pyhd8ed1ab_0
  - jupyterlab=3.3.4=pyhd8ed1ab_0
  - jupyterlab_pygments=0.1.2=pyh9f0ad1d_0
  - jupyterlab_server=2.10.3=pyhd8ed1ab_0
  - jupyterlab_widgets=1.1.1=pyhd8ed1ab_0
  - keras-preprocessing=1.1.2=pyhd8ed1ab_0
  - keyring=23.4.0=py37h06a4308_0
  - keyutils=1.6.1=h166bdaf_0
  - kiwisolver=1.4.4=py37h6a678d5_0
  - krb5=1.20.1=hf9c8cef_0
  - lazy-object-proxy=1.6.0=py37h27cfd23_0
  - lcms2=2.12=hddcbb42_0
  - ld_impl_linux-64=2.43=h712a8e2_2
  - lerc=3.0=h9c3ff4c_0
  - libarchive=3.5.2=hccf745f_1
  - libblas=3.9.0=26_linux64_openblas
  - libbrotlicommon=1.0.9=h5eee18b_9
  - libbrotlidec=1.0.9=h5eee18b_9
  - libbrotlienc=1.0.9=h5eee18b_9
  - libcblas=3.9.0=26_linux64_openblas
  - libclang=14.0.6=default_hc6dbbc7_2
  - libclang13=14.0.6=default_he11475f_2
  - libcups=2.4.2=ha637b67_0
  - libcurl=7.87.0=h6312ad2_0
  - libdeflate=1.10=h7f98852_0
  - libedit=3.1.20250104=pl5321h7949ede_0
  - libev=4.33=hd590300_2
  - libevent=2.1.12=h8f2d780_0
  - libexpat=2.6.4=h5888daf_0
  - libffi=3.4.2=h7f98852_5
  - libgcc=14.2.0=h77fa898_1
  - libgcc-ng=14.2.0=h69a702a_1
  - libgfortran-ng=7.5.0=h14aa051_20
  - libgfortran4=7.5.0=h14aa051_20
  - libgfortran5=14.2.0=hd5240d6_1
  - libglib=2.80.2=hf974151_0
  - libgomp=14.2.0=h77fa898_1
  - libiconv=1.17=hd590300_2
  - libidn2=2.3.4=h5eee18b_0
  - liblapack=3.9.0=26_linux64_openblas
  - liblapacke=3.9.0=26_linux64_openblas
  - liblief=0.11.5=h9c3ff4c_0
  - libllvm10=10.0.1=he513fc3_3
  - libllvm11=11.1.0=h9e868ea_6
  - libllvm14=14.0.6=hecde1de_4
  - libllvm9=9.0.1=default_hc23dcda_7
  - liblzma=5.6.4=hb9d3cd8_0
  - liblzma-devel=5.6.4=hb9d3cd8_0
  - libnghttp2=1.51.0=hdcd2b5c_0
  - libnsl=2.0.1=hd590300_0
  - libogg=1.3.5=h4ab18f5_0
  - libopenblas=0.3.28=pthreads_h94d23a6_0
  - libopus=1.3.1=h7f98852_1
  - libpng=1.6.43=h2797004_0
  - libpq=12.15=h37d81fd_1
  - libprotobuf=3.20.3=he621ea3_0
  - libsodium=1.0.18=h36c2ea0_1
  - libspatialindex=2.1.0=he57a185_0
  - libsqlite=3.46.0=hde9e2c9_0
  - libssh2=1.10.0=haa6b8db_3
  - libstdcxx=14.2.0=hc0a3c3a_1
  - libstdcxx-ng=14.2.0=h4852527_1
  - libtiff=4.3.0=h0fcbabc_4
  - libtool=2.4.7=he02047a_1
  - libunistring=0.9.10=h27cfd23_0
  - libuuid=2.38.1=h0b41bf4_0
  - libuv=1.50.0=hb9d3cd8_0
  - libvorbis=1.3.7=h9c3ff4c_0
  - libwebp=1.2.4=h11a3e52_1
  - libwebp-base=1.2.4=h5eee18b_1
  - libxcb=1.15=h0b41bf4_0
  - libxkbcommon=1.0.1=h097e994_2
  - libxml2=2.13.5=hfdd30dd_0
  - libxslt=1.1.41=h097e994_0
  - libzlib=1.2.13=h4ab18f5_6
  - llvm-openmp=19.1.7=h024ca30_0
  - llvmlite=0.38.0=py37h4ff587b_0
  - locket=1.0.0=pyhd8ed1ab_0
  - lxml=4.9.1=py37h540881e_0
  - lz4-c=1.9.3=h9c3ff4c_1
  - lzo=2.10=hd590300_1001
  - markdown=3.6=pyhd8ed1ab_0
  - markupsafe=2.1.1=py37h7f8727e_0
  - matplotlib=3.5.3=py37h06a4308_0
  - matplotlib-base=3.5.3=py37hf590b9c_0
  - mccabe=0.7.0=pyhd8ed1ab_0
  - mistune=0.8.4=pyh1a96a4e_1006
  - mkl=2020.4=h726a3e6_304
  - mkl-devel=2020.4=ha770c72_305
  - mkl-include=2020.4=h726a3e6_304
  - mkl-service=2.3.0=py37he8ac12f_0
  - mkl_fft=1.3.0=py37h902c9e0_1
  - mkl_random=1.2.0=py37h9fdb41a_1
  - mock=5.1.0=pyhd8ed1ab_0
  - more-itertools=10.0.0=pyhd8ed1ab_0
  - mpc=1.3.1=h24ddda3_1
  - mpfr=4.2.1=h90cbb55_3
  - mpi=1.0=mpich
  - mpich=3.3.2=hc856adb_0
  - mpmath=1.3.0=pyhd8ed1ab_0
  - msgpack-python=1.0.3=py37hd09550d_0
  - multidict=6.0.2=py37h5eee18b_0
  - multipledispatch=0.6.0=pyhd8ed1ab_1
  - munkres=1.1.4=py_0
  - mysql=5.7.24=he378463_2
  - nbclassic=0.3.5=pyhd8ed1ab_0
  - nbclient=0.5.9=pyhd8ed1ab_0
  - nbconvert=6.5.4=py37h06a4308_0
  - nbformat=5.1.3=pyhd8ed1ab_0
  - ncurses=6.5=h2d0b736_3
  - nest-asyncio=1.6.0=pyhd8ed1ab_0
  - networkx=2.7=pyhd8ed1ab_0
  - ninja=1.12.1=h297d8ca_0
  - nltk=3.6.7=pyhd8ed1ab_0
  - nose=1.3.7=py_1006
  - notebook=6.4.12=py37h06a4308_0
  - nspr=4.35=h6a678d5_0
  - nss=3.89.1=h6a678d5_0
  - numba=0.55.1=py37h51133e4_0
  - numexpr=2.8.4=py37hd2a5715_0
  - numpy=1.21.5=py37hf838250_3
  - numpy-base=1.21.5=py37h1e6e340_3
  - numpydoc=1.2.1=pyhd8ed1ab_0
  - oauthlib=3.2.2=pyhd8ed1ab_0
  - olefile=0.46=pyh9f0ad1d_1
  - oniguruma=6.9.7.1=h27cfd23_0
  - openblas=0.3.28=pthreads_h6ec200e_0
  - openjpeg=2.5.0=h7d73246_0
  - openpyxl=3.0.9=pyhd8ed1ab_0
  - openssl=1.1.1w=h7f8727e_0
  - opt_einsum=3.3.0=pyhc1e730c_2
  - packaging=21.3=pyhd8ed1ab_0
  - pandas=1.3.5=py37h8c16a72_0
  - pandoc=2.19.2=h32600fe_2
  - pandocfilters=1.5.0=pyhd8ed1ab_0
  - panel=0.14.3=py37h06a4308_0
  - pango=1.50.7=h0fee60c_1
  - param=1.12.3=py37h06a4308_0
  - parsel=1.6.0=py37h06a4308_0
  - parso=0.8.4=pyhd8ed1ab_0
  - partd=1.2.0=pyhd8ed1ab_0
  - patchelf=0.17.2=h58526e2_0
  - path=16.2.0=pyhd3eb1b0_0
  - path.py=12.5.0=0
  - pathlib2=2.3.6=py37h06a4308_2
  - pathtools=0.1.2=py_1
  - patsy=0.5.6=pyhd8ed1ab_0
  - pcre=8.45=h9c3ff4c_0
  - pcre2=10.43=hcad00b1_0
  - pep8=1.7.1=py_0
  - pexpect=4.8.0=pyh1a96a4e_2
  - pickleshare=0.7.5=py_1003
  - pillow=9.4.0=py37h6a678d5_0
  - pip=21.3.1=pyhd8ed1ab_0
  - pixman=0.44.2=h29eaf8c_0
  - pkginfo=1.9.6=pyhd8ed1ab_0
  - platformdirs=2.5.2=py37h06a4308_0
  - plotly=5.9.0=py37h06a4308_0
  - pluggy=1.0.0=py37h06a4308_1
  - ply=3.11=pyhd8ed1ab_2
  - prometheus_client=0.17.1=pyhd8ed1ab_0
  - prompt-toolkit=3.0.36=pyha770c72_0
  - prompt_toolkit=3.0.36=hd8ed1ab_0
  - protego=0.1.16=py_0
  - protobuf=3.20.3=py37h6a678d5_0
  - psutil=5.9.0=py37h5eee18b_0
  - pthread-stubs=0.4=hb9d3cd8_1002
  - ptyprocess=0.7.0=pyhd3deb0d_0
  - py=1.11.0=pyh6c4a22f_0
  - py-lief=0.11.5=py37hcd2ae1e_0
  - pyasn1=0.5.1=pyhd8ed1ab_0
  - pyasn1-modules=0.3.0=pyhd8ed1ab_0
  - pycairo=1.21.0=py37h287db57_0
  - pycodestyle=2.9.1=pyhd8ed1ab_0
  - pycosat=0.6.4=py37h5eee18b_0
  - pycparser=2.21=pyhd8ed1ab_0
  - pycrypto=2.6.1=py37h7b6447c_10
  - pyct=0.5.0=py37h06a4308_0
  - pycurl=7.45.1=py37h8f2d780_0
  - pydispatcher=2.0.5=py37h06a4308_2
  - pydocstyle=6.2.0=pyhd8ed1ab_0
  - pyerfa=2.0.0=py37h27cfd23_0
  - pyflakes=2.5.0=pyhd8ed1ab_0
  - pygments=2.14.0=pyhd8ed1ab_0
  - pyhamcrest=2.0.2=pyhd3eb1b0_2
  - pyjwt=2.8.0=pyhd8ed1ab_0
  - pylint=2.16.2=py37h06a4308_0
  - pyodbc=4.0.34=py37h6a678d5_0
  - pyopenssl=23.0.0=py37h06a4308_0
  - pyparsing=3.1.4=pyhd8ed1ab_0
  - pyqt=5.15.4=py37hd23a5d3_0
  - pyqt5-sip=12.9.0=py37hd23a5d3_0
  - pyrsistent=0.18.0=py37heee7806_0
  - pysocks=1.7.1=py37_1
  - pytables=3.7.0=py37hf19a122_1
  - pytest=7.1.2=py37h06a4308_0
  - python=3.7.16=h7a1cb2a_0
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python-flatbuffers=1.12=pyhd8ed1ab_1
  - python-jsonrpc-server=0.3.4=py_1
  - python-language-server=0.31.9=py37_0
  - python-libarchive-c=5.1=pyhd3eb1b0_0
  - python-snappy=0.6.1=py37h6a678d5_0
  - python_abi=3.7=2_cp37m
  - pytorch=1.12.1=cpu_py37h9dbd814_1
  - pytz=2023.3.post1=pyhd8ed1ab_0
  - pyu2f=0.1.5=pyhd8ed1ab_0
  - pyviz_comms=2.0.2=pyhd3eb1b0_0
  - pywavelets=1.3.0=py37h7f8727e_0
  - pyxdg=0.28=pyhd8ed1ab_0
  - pyyaml=6.0=py37h5eee18b_1
  - pyzmq=23.2.0=py37h6a678d5_0
  - qdarkstyle=3.1=pyhd8ed1ab_0
  - qt=5.15.9=h06a4308_0
  - qt-main=5.15.2=h110a718_10
  - qt-webengine=5.15.9=he2071f7_8
  - qtawesome=1.1.1=pyhd8ed1ab_0
  - qtconsole=5.2.2=pyhd8ed1ab_1
  - qtconsole-base=5.2.2=pyhd8ed1ab_1
  - qtpy=2.0.1=pyhd8ed1ab_0
  - queuelib=1.5.0=py37h06a4308_0
  - rdkit=2022.09.1=py37h97e29ec_1
  - re2=2022.04.01=h295c915_0
  - readline=8.2=h8228510_1
  - regex=2022.7.9=py37h5eee18b_0
  - reportlab=3.5.67=py37hfdd840d_1
  - requests=2.28.1=pyhd8ed1ab_0
  - requests-file=1.5.1=pyhd3eb1b0_0
  - requests-oauthlib=2.0.0=pyhd8ed1ab_0
  - requests-toolbelt=1.0.0=pyhd8ed1ab_0
  - ripgrep=14.1.1=h8fae777_0
  - rope=1.1.1=pyhd8ed1ab_0
  - rsa=4.9=pyhd8ed1ab_0
  - rtree=0.8.3=py37_0
  - ruamel.yaml.clib=0.2.6=py37h5eee18b_1
  - ruamel_yaml=0.17.21=py37h5eee18b_0
  - s3transfer=0.6.0=py37h06a4308_0
  - scikit-image=0.19.2=py37h51133e4_0
  - scikit-learn=1.0.2=py37h51133e4_1
  - scikit-learn-intelex=2021.6.0=py37h06a4308_0
  - scipy=1.7.3=py37hf838250_2
  - scrapy=2.6.2=py37h06a4308_0
  - seaborn=0.11.2=hd8ed1ab_0
  - seaborn-base=0.11.2=pyhd8ed1ab_0
  - secretstorage=3.3.1=py37h06a4308_0
  - send2trash=1.8.2=pyh41d4057_0
  - service_identity=18.1.0=pyhd3eb1b0_1
  - setuptools=58.0.4=py37h06a4308_0
  - simplegeneric=0.8.1=py_1
  - singledispatch=3.6.1=pyh44b312d_0
  - sip=6.5.1=py37h295c915_0
  - six=1.16.0=pyh6c4a22f_0
  - sleef=3.8=h1b44611_0
  - smart_open=5.2.1=py37h06a4308_0
  - snappy=1.1.10=hdb0a2a9_1
  - sniffio=1.2.0=py37h06a4308_1
  - snowballstemmer=2.2.0=pyhd8ed1ab_0
  - sortedcollections=2.1.0=pyhd8ed1ab_0
  - sortedcontainers=2.4.0=pyhd8ed1ab_0
  - soupsieve=2.3.2.post1=pyhd8ed1ab_0
  - sphinx=5.1.1=pyh6c4a22f_0
  - sphinxcontrib=1.0=py37_1
  - sphinxcontrib-applehelp=1.0.4=pyhd8ed1ab_0
  - sphinxcontrib-devhelp=1.0.2=py_0
  - sphinxcontrib-htmlhelp=2.0.1=pyhd8ed1ab_0
  - sphinxcontrib-jsmath=1.0.1=pyhd8ed1ab_0
  - sphinxcontrib-qthelp=1.0.3=py_0
  - sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_2
  - sphinxcontrib-websupport=1.2.4=pyhd8ed1ab_1
  - spyder=3.3.6=py37_0
  - spyder-kernels=0.5.2=py37_0
  - sqlalchemy=1.4.39=py37h5eee18b_0
  - sqlite=3.46.0=h6d4b2fc_0
  - statsmodels=0.13.5=py37h7deecbd_1
  - sympy=1.10.1=py37h06a4308_0
  - tabulate=0.8.10=py37h06a4308_0
  - tbb=2021.7.0=h924138e_0
  - tbb4py=2021.7.0=py37hdb19cb5_0
  - tblib=1.7.0=pyhd8ed1ab_0
  - tenacity=8.0.1=py37h06a4308_1
  - tensorboard=2.4.1=pyhd8ed1ab_1
  - tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
  - tensorflow=2.2.0=gpu_py37h1a511ff_0
  - tensorflow-base=2.2.0=gpu_py37h8a81be8_0
  - tensorflow-estimator=2.4.0=pyh9656e83_0
  - tensorflow-gpu=2.2.0=h0d30ee6_0
  - termcolor=1.1.0=pyhd8ed1ab_3
  - terminado=0.17.1=py37h06a4308_0
  - testpath=0.6.0=pyhd8ed1ab_0
  - threadpoolctl=3.1.0=pyh8a188c0_0
  - tifffile=2020.6.3=py_0
  - tinycss2=1.2.1=py37h06a4308_0
  - tk=8.6.13=noxft_h4845f30_101
  - tldextract=3.2.0=pyhd3eb1b0_0
  - toml=0.10.2=pyhd8ed1ab_0
  - tomli=1.2.2=pyhd8ed1ab_0
  - tomlkit=0.11.1=py37h06a4308_0
  - toolz=0.12.0=pyhd8ed1ab_0
  - tornado=6.2=py37h5eee18b_0
  - tqdm=4.65.0=pyhd8ed1ab_0
  - traitlets=5.7.1=py37h06a4308_0
  - twisted=22.2.0=py37h5eee18b_1
  - typed-ast=1.4.3=py37h7f8727e_1
  - typing-extensions=4.1.1=hd8ed1ab_0
  - typing_extensions=4.1.1=pyha770c72_0
  - ujson=1.35=py37h14c3975_0
  - unicodecsv=0.14.1=py_1
  - unixodbc=2.3.12=h661eb56_0
  - urllib3=1.26.15=pyhd8ed1ab_0
  - w3lib=1.21.0=pyhd3eb1b0_0
  - watchdog=2.1.6=py37h06a4308_0
  - wcwidth=0.2.10=pyhd8ed1ab_0
  - webencodings=0.5.1=pyhd8ed1ab_2
  - websocket-client=1.3.1=pyhd8ed1ab_0
  - werkzeug=2.0.2=pyhd8ed1ab_0
  - wget=1.21.4=h91b91d3_1
  - wheel=0.37.1=pyhd8ed1ab_0
  - widgetsnbextension=3.6.1=pyha770c72_0
  - wrapt=1.14.1=py37h5eee18b_0
  - wurlitzer=3.1.1=pyhd8ed1ab_0
  - xarray=0.20.1=pyhd3eb1b0_1
  - xlrd=2.0.1=pyhd8ed1ab_3
  - xlsxwriter=3.2.0=pyhd8ed1ab_0
  - xlwt=1.3.0=py_1
  - xorg-kbproto=1.0.7=hb9d3cd8_1003
  - xorg-libice=1.1.2=hb9d3cd8_0
  - xorg-libsm=1.2.5=he73a12e_0
  - xorg-libx11=1.8.9=h8ee46fc_0
  - xorg-libxau=1.0.12=hb9d3cd8_0
  - xorg-libxdmcp=1.1.5=hb9d3cd8_0
  - xorg-libxext=1.3.4=h0b41bf4_2
  - xorg-libxrender=0.9.11=hd590300_0
  - xorg-renderproto=0.11.1=hb9d3cd8_1003
  - xorg-xextproto=7.3.0=hb9d3cd8_1004
  - xorg-xproto=7.0.31=hb9d3cd8_1008
  - xz=5.6.4=hbcc6ac9_0
  - xz-gpl-tools=5.6.4=hbcc6ac9_0
  - xz-tools=5.6.4=hb9d3cd8_0
  - yaml=0.2.5=h7f98852_2
  - yapf=0.33.0=pyhd8ed1ab_0
  - yarl=1.8.1=py37h5eee18b_0
  - zeromq=4.3.5=h59595ed_1
  - zict=2.0.0=py_0
  - zipp=3.6.0=pyhd8ed1ab_0
  - zlib=1.2.13=h4ab18f5_6
  - zope=1.0=py37_1
  - zope.event=4.6=pyhd8ed1ab_0
  - zope.interface=5.4.0=py37h7f8727e_0
  - zstandard=0.19.0=py37h5eee18b_0
  - zstd=1.5.6=ha6fb4c9_0
prefix: /home/youyan/anaconda3/envs/deepchem

本文作者:UssEnterprise

本文链接:https://www.cnblogs.com/UssEnterprise/p/18711943

版权声明:本作品采用知识共享署名-非商业性使用-禁止演绎 2.5 中国大陆许可协议进行许可。

posted @   UssEnterprise  阅读(40)  评论(0编辑  收藏  举报
点击右上角即可分享
微信分享提示
评论
收藏
关注
推荐
深色
回顶
收起