{"id":45930,"date":"2023-12-03T20:12:55","date_gmt":"2022-12-12T09:16:27","guid":{"rendered":"https:\/\/www.silicloud.com\/zh\/blog\/45930-2\/"},"modified":"2024-05-04T12:00:53","modified_gmt":"2024-05-04T04:00:53","slug":"45930-2","status":"publish","type":"post","link":"https:\/\/www.silicloud.com\/zh\/blog\/45930-2\/","title":{"rendered":""},"content":{"rendered":"

Windows PC\u3067\u3082RDKit\u3092\u4fbf\u5229\u306b\u4f7f\u3044\u305f\u3044\uff01
\n\u3068\u601d\u3063\u305f\u3082\u306e\u306e\uff0c\u8a2d\u5b9a\u306b\u306a\u304b\u306a\u304b\u624b\u3053\u305a\u3063\u305f\u306e\u3067\u305d\u306e\u5099\u5fd8\u9332\u3002<\/p>\n

STEP1<\/h2>\n

\u307e\u305a\u306fAnaconda3\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3002
\n\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u305fAnaconda Prompt(anaconda3)\u3092\u958b\u304d\uff0c\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3002<\/p>\n

conda create -c rdkit -n my-rdkit-env rdkit\r\n<\/code><\/pre>\n
my-rdkit-env\u3068\u3044\u3046\u4eee\u60f3\u74b0\u5883\u304c\u4f5c\u6210\u3055\u308c\u308b<\/p>\n
STEP2<\/h2>\n
\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u4f8b\u306b\u5f93\u3044\uff0cAnaconda Prompt\u3092\u7acb\u3061\u4e0a\u3052\u3001base\u3068myenv\u4e21\u65b9\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3002
\n(\u4eee\u60f3\u74b0\u5883\u306e\u5207\u308a\u66ff\u3048\u3092\u76f8\u4e92\u306b\u884c\u3046\u305f\u3081\u3001base\u4eee\u60f3\u74b0\u5883\u3068\u81ea\u5206\u306e\u4eee\u60f3\u74b0\u5883\u4e21\u65b9\u306bjupyter\u3068environment_kernels\u30e2\u30b8\u30e5\u30fc\u30eb\u304c\u5fc5\u8981\u3089\u3057\u3044\u3002)<\/p>\n
conda activate base\r\n(base) C:\\Users\\((User_name))>pip install jupyter environment_kernels\r\n(base) C:\\Users\\((User_name))>conda deactivate\r\n\r\nconda activate my-rdkit-env\r\n(my-rdkit-env) C:\\Users\\((User_name))>pip install jupyter environment_kernels\r\n<\/code><\/pre>\n
\u30b9\u30bf\u30fc\u30c8\u30e1\u30cb\u30e5\u30fc\u2192Anadonda3 64-bit\u2192Jupyter Notebook(64bit)\u3067\u8d77\u52d5\u3055\u308c\u308b\u306e\u306fbase\u74b0\u5883\u306eJupyter\u3002<\/p>\n
STEP3<\/h2>\n
\u30c7\u30d5\u30a9\u30eb\u30c8\u4eee\u60f3\u74b0\u5883base\u3067Jupyter\u521d\u671f\u8a2d\u5b9a\u30d5\u30a1\u30a4\u30eb\u3092\u751f\u6210\u30fb\u7de8\u96c6\u3002
\nJupyer\u306e\u521d\u671f\u8a2d\u5b9a\u30d5\u30a1\u30a4\u30eb\u306f\uff11\u3064\u306e\u306f\u305a\u306a\u306e\u3067\u3069\u3061\u3089\u3067\u3082\u826f\u3044\u306f\u305a\u3060\u304cbase\u3067\u884c\u3046\u3002<\/p>\n
(base) C:\\Users\\((User_name))>jupyter notebook --generate-config\r\nWriting default config to: C:\\Users\\((User_name))\\.jupyter\\jupyter_notebook_config.py\r\n<\/code><\/pre>\n
\u4f5c\u6210\u3057\u305fjupyter_notebook_config.py\u3092\u30c6\u30ad\u30b9\u30c8\u30a8\u30c7\u30a3\u30bf\u3067\u958b\u3044\u3066\u7de8\u96c6\u3059\u308b\u3002<\/h5>\n
## The kernel spec manager class to use. Should be a subclass of\r\n#  `jupyter_client.kernelspec.KernelSpecManager`.\r\n#  \r\n#  The Api of KernelSpecManager is provisional and might change without warning\r\n#  between this version of Jupyter and the next stable one.\r\n#c.NotebookApp.kernel_spec_manager_class = 'jupyter_client.kernelspec.KernelSpecManager'\r\n<\/code><\/pre>\n
\u2191\u3053\u3093\u306a\u611f\u3058\u306e\u6240\u3092\u30fb\u30fb\u30fb<\/p>\n
\u2193\u3053\u3093\u306a\u3093\uff08\u4e0b\u306b\u4e8c\u884c\u66f8\u304d\u52a0\u3048\u308b\uff09\u306b\u3059\u308b\u3002<\/p>\n
## The kernel spec manager class to use. Should be a subclass of\r\n#  `jupyter_client.kernelspec.KernelSpecManager`.\r\n#  \r\n#  The Api of KernelSpecManager is provisional and might change without warning\r\n#  between this version of Jupyter and the next stable one.\r\n#  Default: 'jupyter_client.kernelspec.KernelSpecManager'\r\n# c.NotebookApp.kernel_spec_manager_class = 'jupyter_client.kernelspec.KernelSpecManager'\r\nc.NotebookApp.kernel_spec_manager_class='environment_kernels.EnvironmentKernelSpecManager'\r\nc.EnvironmentKernelSpecManager.conda_env_dirs=['C:\/Users\/((User_name))\/anaconda3\/envs\/']\r\n<\/code><\/pre>\n
[‘C:\/Users\/((User_name))\/anaconda3\/envs\/’]\u306e\u3068\u3053\u308d\u306f\u81ea\u5206\u3067envs\u3092\u63a2\u3057\u3066\u30d1\u30b9\u3092\u78ba\u8a8d\u3057\u3066\u66f8\u304f\u3002<\/p>\n
\u3053\u308c\u3067Jupyter Notebook\u306eNew\u306e\u30bf\u30d6\u306bEnvironment(conda_my-rdkit-env)\u304c\u8ffd\u52a0\u3055\u308c\u305f\u306f\u305a\u306a\u306e\u3067\uff0c\u305d\u3053\u304b\u3089\u59cb\u3081\u308b\u3068\uff0crdkit\u30e2\u30b8\u30e5\u30fc\u30eb\u304c\u8aad\u307f\u8fbc\u3081\u308b\u203cChem\u95a2\u6570\u7b49\u3005\u304c\u4f7f\u3048\u308b\u203c<\/p>\n
\u2605\u7d42\u308f\u308a\u2605<\/p>\n","protected":false},"excerpt":{"rendered":"
Windows PC\u3067\u3082RDKit\u3092\u4fbf\u5229\u306b\u4f7f\u3044\u305f\u3044\uff01 \u3068\u601d\u3063\u305f\u3082\u306e\u306e\uff0c\u8a2d\u5b9a\u306b\u306a\u304b\u306a\u304b\u624b\u3053\u305a\u3063\u305f\u306e\u3067\u305d\u306e\u5099\u5fd8\u9332\u3002 […]<\/p>\n","protected":false},"author":9,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-45930","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"yoast_head":"\n- Blog - Silicon Cloud<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.silicloud.com\/zh\/blog\/45930-2\/\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:description\" content=\"Windows PC\u3067\u3082RDKit\u3092\u4fbf\u5229\u306b\u4f7f\u3044\u305f\u3044\uff01 \u3068\u601d\u3063\u305f\u3082\u306e\u306e\uff0c\u8a2d\u5b9a\u306b\u306a\u304b\u306a\u304b\u624b\u3053\u305a\u3063\u305f\u306e\u3067\u305d\u306e\u5099\u5fd8\u9332\u3002 […]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.silicloud.com\/zh\/blog\/45930-2\/\" \/>\n<meta property=\"og:site_name\" content=\"Blog - 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