{"id":46541,"date":"2024-01-10T22:40:14","date_gmt":"2023-11-17T05:06:40","guid":{"rendered":"https:\/\/www.silicloud.com\/zh\/blog\/46541-2\/"},"modified":"2024-05-04T17:47:41","modified_gmt":"2024-05-04T09:47:41","slug":"46541-2","status":"publish","type":"post","link":"https:\/\/www.silicloud.com\/zh\/blog\/46541-2\/","title":{"rendered":""},"content":{"rendered":"<h1>RDKit\u3068\u306f<\/h1>\n<p>\u30b1\u30e2\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\uff08cheminformatics: \u5316\u5b66 x \u60c5\u5831\u5b66\u306e\u5206\u91ce\uff09\u3084\u30de\u30c6\u30ea\u30a2\u30eb\u30ba\u30fb\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\u3067\u4f7f\u308f\u308c\u308b\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u30c4\u30fc\u30eb\u3002<\/p>\n<ul class=\"post-ul\">\n<li style=\"list-style-type: none;\">\n<ul class=\"post-ul\">\u5316\u5b66\u5206\u91ce\u306b\u7279\u6709\u306e\u30d5\u30a1\u30a4\u30eb\u3067\u3042\u308bsdf\u30d5\u30a1\u30a4\u30eb\u3084SMILES\u8868\u8a18\u306e\u8aad\u307f\u66f8\u304d<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<ul class=\"post-ul\">\n<li style=\"list-style-type: none;\">\n<ul class=\"post-ul\">2D\u30013D\u3067\u5206\u5b50\u3092\u63cf\u5199\u3057\u3001\u53cd\u5fdc\u6027\u304c\u9ad8\u3044\u90e8\u4f4d\u306a\u3069\u3092\u63cf\u753b\u3059\u308b<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<ul class=\"post-ul\">LogP\u306a\u3069\u5206\u5b50\u306e\u5404\u7a2e\u6307\u6a19\uff08\u8a18\u8ff0\u5b50\u3068\u547c\u3070\u308c\u308b\uff09\u3092\u8a08\u7b97\u3059\u308b<\/ul>\n<p>\u306a\u3069\u3001\u5316\u5b66\u7269\u8cea\u3092\u7d71\u8a08\u7684\u306b\u6271\u3063\u305f\u308a\u3001\u69cb\u9020\u3092\u78ba\u8a8d\u3059\u308b\u4e0a\u3067\u3001\u69d8\u3005\u306a\u3053\u3068\u304c\u3067\u304d\u308b\u3002<\/p>\n<h1>RDKit+Jupyter notebook\u306e\u74b0\u5883\u69cb\u7bc9<\/h1>\n<p>RDKit\u306f\u3001Python\u3067\u52d5\u304b\u3059\u304c\u3001\u901a\u5e38\u306e\u30e9\u30a4\u30d6\u30e9\u30ea\u306e\u3088\u3046\u306b\u3001pip install\u304c\u4f7f\u3048\u306a\u3044\uff08\u2192\u7406\u7531\uff09\u3002RDKit\u306e\u516c\u5f0f\u30b5\u30a4\u30c8\u3067\u306f\u3001Anaconda\u3092\u4f7f\u3063\u3066\u305d\u308c\u5c02\u7528\u306e\u74b0\u5883\u3092\u7528\u610f\u3059\u308b\u65b9\u6cd5\u3092\u3059\u3059\u3081\u3066\u3044\u308b\u306e\u3067\u3001\u57fa\u672c\u7684\u306b\u305d\u308c\u306b\u5f93\u3063\u3066\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3002<\/p>\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3055\u3089\u306bJupyter notebook\u4e0a\u3067\u3001R\u8a00\u8a9e\u306e\u3088\u3046\u306b\u30a4\u30f3\u30bf\u30e9\u30af\u30c6\u30a3\u30d6\u306b\u52d5\u304b\u3059\u74b0\u5883\u306e\u69cb\u7bc9\u3092\u76ee\u6307\u3059\u3002Jupyter notebook\u3092\u4f7f\u3046\u3068\u3001\u30c7\u30fc\u30bf\u3084\u30e9\u30a4\u30d6\u30e9\u30ea\u3092\u3044\u3061\u3044\u3061\u8aad\u307f\u8fbc\u307e\u306a\u304f\u3066\u3044\u3044\u4e0a\u306b\u3001\u5b9f\u884c\u7d50\u679c\u3092\u968f\u6642\u78ba\u8a8d\u3067\u304d\u308b\u306e\u304c\u4fbf\u5229\u3067\u3042\u308b\u3002\uff08\u305f\u3060\u3057\u3001\u753b\u50cf\u30c7\u30fc\u30bf\u3092\u6271\u3046\u3068\u304d\u306b\u4e00\u5de5\u592b\u5fc5\u8981\u306a\u6642\u304c\u3042\u308b\u3002\uff09<\/p>\n<h1>\u624b\u9806<\/h1>\n<p>\u3010\u52d5\u4f5c\u78ba\u8a8dOS\u3011Windows 10\u3001MacOS<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>Anaconda\u3092\uff08\u516c\u5f0f\u30b5\u30a4\u30c8\uff09\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u30fb\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>Anaconda\u304c\u3059\u3067\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3044\u308b\u5834\u5408\u306b\u306f\u3001conda prompt\uff08\uff0aWindows\u306e\u5834\u5408\u3002Mac\u306e\u5834\u5408\u306f\u30bf\u30fc\u30df\u30ca\u30eb\u4e0a\u3001\u4ee5\u4e0b\u540c\u69d8\u3002\uff09\u4e0a\u3067\u3001$ conda update conda\u3092\u3057\u3066\u6700\u65b0\u306e\u72b6\u614b\u306b\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\u3057\u3066\u304a\u304f\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>conda prompt\u4e0a\u3067\u3001$ conda create -c conda-forge -n my-rdkit-env rdkit\u3068\u5165\u529b\u3057\u3066\u5b9f\u884c\u3002\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u9014\u4e2d\u3067 proceed?\u3068\u805e\u304b\u308c\u305f\u3089y\u3092\u5165\u529b\u3057\u3066Enter\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>RDKit\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u304c\u7d42\u308f\u3063\u305f\u3042\u3068\u3001$ conda activate my-rdkit-env\u3068\u3059\u308b\u3068\u3001RDKit\u304c\u52d5\u304f\u74b0\u5883\u304c\u30a2\u30af\u30c6\u30a3\u30d9\u30fc\u30c8\u3055\u308c\u308b\uff08\u30d7\u30ed\u30f3\u30d7\u30c8\u4e0a\u306b(my-rdkit-env)\u306e\u6587\u5b57\u304c\u8868\u793a\u3055\u308c\u308b\uff09\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>\u4e0a\u8a18\u306e\u72b6\u614b\u3067\u3001$ conda install notebook ipykernel\u3068\u5165\u529b\u3057\u3066\u5b9f\u884c\u3057\u3001my-rdkit-env\u74b0\u5883\u306e\u4e2d\u306bJupyter notebook\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol>\u7d9a\u3051\u3066\u3001$ipython kernel install &#8211;user &#8211;name my-rdkit-env \u3068\u3059\u308b\u3068\u3001Jupyter notebook\u306ekernel\u306b\u3001\u4f5c\u6210\u3057\u305f\u201dmy-rdkit-env\u201d\u74b0\u5883\u304c\u8ffd\u52a0\u3055\u308c\u308b\uff08\u518d\u8d77\u52d5\u3059\u308b\u3068\u8868\u793a\u3055\u308c\u308b\u3088\u3046\u306b\u306a\u308b\uff09\u3002<\/ol>\n<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n<ol>Jupyter notebook\u3092\u958b\u3044\u3066\u3044\u308b\u5834\u5408\u306b\u306f\u3044\u3063\u305f\u3093\u7d42\u4e86\u3059\u308b\u3002conda prompt\u3092\u9589\u3058\u3001Anaconda\u3092\u7d42\u4e86\u3059\u308b\u3002<\/ol>\n<h1>\u30c6\u30b9\u30c8\uff1aSMILES\u304b\u3089\u69cb\u9020\u5f0f\u3092\u63cf\u5199\u3057\u3066\u307f\u3088\u3046\uff01<\/h1>\n<div><img decoding=\"async\" class=\"post-images\" title=\"\" src=\"https:\/\/cdn.silicloud.com\/blog-img\/blog\/img\/657d653637434c4406d06830\/11-0.png\" alt=\"image.png\" \/><\/div>\n<pre class=\"post-pre\"><code>from rdkit import Chem\r\nm = Chem.MolFromSmiles('COC(=O)c1ccccc1O')\r\nm\r\n<\/code><\/pre>\n<p>\u5165\u529b\u3057\u305f\u30bb\u30eb\u3092\u5b9f\u884c\u3059\u308b\uff08Shift+Enter\uff09\u3068\u3001\u4ee5\u4e0b\u306e\u51fa\u529b\u304c\u5f97\u3089\u308c\u308b\u3002<\/p>\n<div><img decoding=\"async\" class=\"post-images\" title=\"\" src=\"https:\/\/cdn.silicloud.com\/blog-img\/blog\/img\/657d653637434c4406d06830\/14-0.png\" alt=\"image.png\" \/><\/div>\n<h1>\u3082\u3063\u3068\u8272\u3005\u306a\u6a5f\u80fd\u3092\u8a66\u3057\u305f\u3044\u4eba\u306f&#8230;\u3002<\/h1>\n<p>\u6709\u5fd7\u306e\u65b9\u304c\u516c\u5f0f\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092\u65e5\u672c\u8a9e\u306b\u7ffb\u8a33\u3057\u3066\u304f\u308c\u3066\u3044\u307e\u3059\u3002\u9806\u306b\u8a66\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<br \/>\nhttps:\/\/rdkit.org\/docs_jp\/Getting_Started_with_RDKit_in_Python_jp.html<\/p>\n","protected":false},"excerpt":{"rendered":"<p>RDKit\u3068\u306f \u30b1\u30e2\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\uff08cheminformatics: \u5316\u5b66 x \u60c5\u5831\u5b66\u306e\u5206\u91ce\uff09\u3084\u30de\u30c6\u30ea\u30a2\u30eb [&hellip;]<\/p>\n","protected":false},"author":4,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-46541","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v21.5 (Yoast SEO v21.5) - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>- 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\/46541-2\/\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:description\" content=\"RDKit\u3068\u306f \u30b1\u30e2\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\uff08cheminformatics: \u5316\u5b66 x \u60c5\u5831\u5b66\u306e\u5206\u91ce\uff09\u3084\u30de\u30c6\u30ea\u30a2\u30eb [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.silicloud.com\/zh\/blog\/46541-2\/\" \/>\n<meta property=\"og:site_name\" content=\"Blog - Silicon Cloud\" \/>\n<meta property=\"article:published_time\" content=\"2023-11-17T05:06:40+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2024-05-04T09:47:41+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/cdn.silicloud.com\/blog-img\/blog\/img\/657d653637434c4406d06830\/11-0.png\" \/>\n<meta name=\"author\" content=\"\u79d1, \u96c5\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"\u4f5c\u8005\" \/>\n\t<meta name=\"twitter:data1\" content=\"\u79d1, \u96c5\" \/>\n\t<meta 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