{"id":6891,"date":"2024-08-26T14:23:19","date_gmt":"2024-08-26T05:23:19","guid":{"rendered":"https:\/\/www.pirika.com\/wp\/?page_id=6891"},"modified":"2026-03-12T11:17:42","modified_gmt":"2026-03-12T02:17:42","slug":"sdf-filehdg","status":"publish","type":"page","link":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\/sdf-filehdg","title":{"rendered":"SDF file\u306e\u53d6\u308a\u6271\u3044"},"content":{"rendered":"\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/TT.css\">\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/title.css\">\n\n\n<p align=\"right\">2018. 12.21<\/p>\n\n<iframe src=\"https:\/\/www.pirika.com\/title.html\" width=\"100%\"  id=\"inner-flame\"><\/iframe>\n\n\n\n<p><strong><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">pirika.com\u3067\u5316\u5b66<\/a> <\/strong><br>><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">\u30c1\u30e3\u30d4\u30a8\u30e2\u30f3-3rd Pirika Origin (CPO)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\">\u30cf\u30f3\u30bb\u30f3\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf (HSP)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\"><mark>\u5316\u5b66\u5168\u822c<\/mark><\/a><br> > <\/strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\"><strong><mark>\u60c5\u5831\u5316\u5b66<\/mark><\/strong><\/a> \u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/tcpe\">\u7269\u6027\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/polychem\">\u9ad8\u5206\u5b50\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/chemeng\">\u5316\u5b66\u5de5\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/otherchem\">\u305d\u306e\u4ed6\u306e\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/mychem\">\u6614\u306e\u3082\u306e<\/a><\/strong><br> ><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\"><strong><mark>\u60c5\u5831\u5316\u5b66\u30c4\u30fc\u30eb<\/mark><\/strong><\/a>\u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN\u990a\u6210\u8b1b\u5ea7<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirika-steam\">STEAM<\/a><\/strong><br>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirikapro\"><strong>Pirika \u30c4\u30fc\u30eb\u7fa4<\/strong><\/a><strong><br><a href=\"https:\/\/www.pirika.com\/wp\/blog\">\u30d6\u30ed\u30b0<\/a><br><a href=\"https:\/\/www.pirika.com\/wp\/services\">\u696d\u52d9\u6848\u5185<\/a> <br><a href=\"https:\/\/www.pirika.com\/wp\/question\">\u304a\u554f\u3044\u5408\u308f\u305b<\/a><\/strong><\/strong><br><br><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\">\u60c5\u5831\u5316\u5b66\u30c4\u30fc\u30eb<\/a> > SDF file\u306e\u53d6\u308a\u6271\u3044<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><\/h3>\n\n\n\n<p>Python\u3068\u304b\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u304c\u4f7f\u3048\u306a\u3044\u3068\u56f0\u308b\u4e8b\u4f8b\u306e\u4e00\u3064\u3092\u3001\u3084\u306f\u308a\u30d6\u30e9\u30a6\u30b6\u30fc\u3067\u3084\u3063\u3066\u307f\u307e\u3057\u3087\u3046\u3002<br>\u305d\u308c\u306fSDF\u30d5\u30a1\u30a4\u30eb\u306e\u5206\u5272\u3067\u3059\u3002<br>pubchem\u306a\u3069\u304b\u3089\u5206\u5b50\u306e\u69cb\u9020\u3068\u7269\u6027\u5024\u306a\u3069\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3066\u304f\u308b\u3068\u3001sdf\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u3067\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3055\u308c\u307e\u3059\u3002<br>\uff08<a href=\"https:\/\/future-chem.com\/mol-sdf\/\">sdf\u30d5\u30a1\u30a4\u30eb\u306e\u8a73\u7d30<\/a>\u306f\u3053\u3061\u3089\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002\uff09<\/p>\n\n\n\n<p><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\/rdkith2u\">RDKit<\/a>\u306e\u4e2d\u306b\u3082\u3001\u5316\u5408\u7269\u306e\u6c34\u3078\u306e\u6eb6\u89e3\u6027\u306e\u8a13\u7df4\u30bb\u30c3\u30c8\u3068\u4e88\u6e2c\u7528\u30bb\u30c3\u30c8\u304c\u542b\u307e\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u3092\u8868\u8a08\u7b97\u7528\u306e\u30bd\u30d5\u30c8\u306b\u30da\u30fc\u30b9\u30c8\u3067\u304d\u308b\u3088\u3046\u306b\u30011\u884c1\u5316\u5408\u7269\uff08\u7269\u6027\u5024\u306a\u3069\u306f\u30bf\u30d6\u533a\u5207\u308a\uff09\u306b\u306a\u308b\u3088\u3046\u306b\u6574\u5f62\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>RDKit\u306e\u30aa\u30ea\u30b8\u30ca\u30eb\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3066\u89e3\u51cd\u3059\u308b\u3068\u3001Docs\/Book\/data\u306e\u4e0b\u306bsolubility.test.sdf\u3068Solubility.train.sdf\u306e\u4e8c\u3064\u306e\u30d5\u30a1\u30a4\u30eb\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3082\u3057\u304b\u3057\u305f\u3089\u3001sdf\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u306b\u95a2\u9023\u3065\u3051\u3089\u308c\u305f\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u304c\u3059\u3067\u306b\u3042\u308b\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u304c\u3001text\u30a8\u30c7\u30a3\u30bf\u30fc\u3067\u958b\u3044\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<form id=\"form1\" name=\"form1\" method=\"post\" action=\"\">\n      <textarea name=\"sdf\" id=\"sdf\" cols=\"60\" rows=\"10\">3-methylpentane\n  SciTegic05121109362D\n\n  6  5  0  0  0  0            999 V2000\n    0.2606    0.1503    0.0000 C   0  0\n    1.3000    0.7500    0.0000 C   0  0\n    2.6000    0.0000    0.0000 C   0  0\n    2.6000   -1.2000    0.0000 C   0  0\n    3.9000    0.7500    0.0000 C   0  0\n    4.9394    0.1503    0.0000 C   0  0\n  1  2  1  0\n  2  3  1  0\n  3  4  1  0\n  3  5  1  0\n  5  6  1  0\nM  END\n> <ID>\n5\n\n> <NAME>\n3-methylpentane\n\n> <SOL>\n-3.68\n\n> <SMILES>\nCCC(C)CC\n\n> <SOL_classification>\n(A) low\n\n$$$$<\/textarea>\n<\/form>\n\n\n\n<p>\u6700\u521d\u304b\u3089\u3001M END\u306e\u7bc4\u56f2\u306f\u5206\u5b50\u306emol\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>3\u884c\u76ee\u306e6\u306f\u539f\u5b50\u306e\u6570\u30015\u306f\u7d50\u5408\u306e\u6570\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>C\u8a00\u8a9e\u306e\u540d\u6b8b\u3067\u3057\u3087\u3046\u304b\u3001\u53b3\u5bc6\u306b\u6570\u5b57\u306e\u4f4d\u7f6e\u304c\u898f\u5b9a\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3001\u539f\u5b50\u6570\u304c100\u3092\u8d8a\u3048\u308b\u3068\u539f\u5b50\u306e\u6570\u3068\u7d50\u5408\u306e\u6570\u304c\u304f\u3063\u3064\u3044\u3066\u3057\u307e\u3044\u5384\u4ecb\u306a\u4e8b\u304c\u8d77\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305f4\u884c\u76ee\u304b\u3089\u306f\u539f\u5b50\u306e3\u6b21\u5143\u5ea7\u6a19\u3068\u539f\u5b50\u306e\u7a2e\u985e\u304c\u8a18\u8f09\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>Z\u5ea7\u6a19\u304c\u5168\u30660\u306a\u306e\u3067\u3053\u306emol\u30d5\u30a1\u30a4\u30eb\u306f2\u6b21\u5143\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u3067\u3042\u308b\u4e8b\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3053\u306e\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u3067\u306f\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u3059\u308b\u7528\u306e\u30c7\u30fc\u30bf\u306b\u306f\u4f7f\u3048\u307e\u305b\u3093\u3002<br>\u307e\u305f\u3001\u6c34\u7d20\u306f\u9664\u5916\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u5f8c\u304b\u3089\u306e<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>&gt; &lt;ID&gt;\n&gt; &lt;NAME&gt;\n&gt; &lt;SOL&gt;\n&gt; &lt;SMILES&gt;\n&gt; &lt;SOL_classification&gt;<\/code><\/pre>\n\n\n\n<p>\u304c\u5206\u5b50\u306e\u60c5\u5831\u306b\u306a\u3063\u3066\u3044\u3066\u3001\u7d42\u308f\u308a\u306e\u884c\u306b<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$$$$<\/code><\/pre>\n\n\n\n<p>\u304c\u3042\u308a\u6b21\u306e\u5206\u5b50\u306b\u79fb\u308a\u307e\u3059\u3002<br>\u3053\u3046\u3057\u305f\u5206\u5b50\u304c1000\u5206\u5b50\u4ee5\u4e0a\u307e\u3068\u307e\u3063\u3066Train Data Set\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u3092\u624b\u4f5c\u696d\u3067\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306b\u843d\u3068\u3057\u3066\u884c\u3063\u3066\u3082\u3044\u3044\u306e\u3067\u3059\u304c\u3001\u81ea\u52d5\u7684\u306b\u3084\u3063\u3066\u3057\u307e\u3044\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p><a href=\"https:\/\/www.pirika.com\/Program\/2019\/SDF-file-splitter.html\">\u6b21\u306e\u30da\u30fc\u30b8<\/a>\u306b\u30a2\u30af\u30bb\u30b9\u3059\u308b\u3068\u4e0b\u306e\u753b\u9762\u304c\u8868\u793a\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/SDFileSpliterF.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p>\u3053\u3053\u3067\u306f\u3001\u307e\u305a\u533a\u5207\u308a\u306e\u6587\u5b57\u5217\u3092\u5165\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$$$$<\/code><\/pre>\n\n\n\n<p>\u3068M END\u306f\u5fc5\u9808\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u4ee5\u5916\u306e\u6587\u5b57\u5217\u306f\u3001\u5206\u89e3\u3057\u305f\u3044SDF\u30d5\u30a1\u30a4\u30eb\u3092\u3088\u304f\u898b\u3066\u5165\u529b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3067\u304d\u308c\u3070\u3001SDF\u30d5\u30a1\u30a4\u30eb\u304b\u3089\u30b3\u30d4\u30fc\/\u30da\u30fc\u30b9\u30c8\u3059\u308b\u3068\u826f\u3044\u3067\u3057\u3087\u3046\u3002<br>smiles\u3068\u8868\u8a18\u3055\u308c\u305f\u308aSMILES\u3068\u5927\u6587\u5b57\u306b\u306a\u3063\u3066\u3044\u305f\u308a\u3001\u30b1\u30fc\u30b9\u30d0\u30a4\u30b1\u30fc\u30b9\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u53d6\u308a\u51fa\u3057\u305f\u304f\u306a\u3044\u6587\u5b57\u5217\u306f\u5165\u308c\u306a\u304f\u3066\u3082\u826f\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<p>\uff1e\u3000\uff1c\u306a\u3069\u306e\u5236\u5fa1\u6587\u5b57\u3084\uff1e\u306e\u5f8c\u308d\u306b\u6587\u5b57\u5217\u304c\u3042\u3063\u3066\u3082\u305d\u308c\u306f\u7121\u8996\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>\u6e96\u5099\u304c\u3067\u304d\u305f\u3089\u30d5\u30a1\u30a4\u30eb\u3092\u9078\u629e\u30dc\u30bf\u30f3\u3092\u62bc\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u6a5f\u80fd\u306fHTML5\u306eFile API\u3092\u5229\u7528\u3059\u308b\u306e\u3067\u3001\u3053\u306e\u6a5f\u80fd\u304c\u642d\u8f09\u3055\u308c\u3066\u3044\u306a\u3044\u30d6\u30e9\u30a6\u30b6\u30fc\u3092\u5229\u7528\u3057\u305f\u5834\u5408\u306b\u306f\u52d5\u4f5c\u3057\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u8aad\u307f\u8fbc\u307f\u306b\u6210\u529f\u3059\u308c\u30701\u884c\uff11\u5206\u5b50\u306e\u30c6\u30ad\u30b9\u30c8\u304c\u51fa\u529b\u3055\u308c\u307e\u3059\u306e\u3067\u3001\u5168\u3066\u3092\u9078\u629e\u3057\u3066\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306b\u30da\u30fc\u30b9\u30c8\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>\u30d5\u30a1\u30a4\u30eb\u306e\u5206\u5272\u304c\u5931\u6557\u3059\u308b\u5927\u304d\u306a\u539f\u56e0\u306f\u3001sdf\u30d5\u30a1\u30a4\u30eb\u306e\u6539\u884c\u30b3\u30fc\u30c9\u3067\u3059\u3002web\u6a19\u6e96\u306e&#8221;\\n&#8221;\u3067\u306a\u3044\u3001&#8221;\\r\\n&#8221;(Windows\u6539\u884c\u30b3\u30fc\u30c9\uff09\u306a\u3069\u3092\u4f7f\u3063\u3066\u3044\u306a\u3044\u304b\u30c1\u30a7\u30c3\u30af\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/SDFOutput.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/SDFExcel.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p>\u3053\u3046\u3057\u305f\u7269\u6027\u5024\u3068Smiles\u306e\u30da\u30a2\u304c\u7c21\u5358\u306b\u624b\u306b\u5165\u308a\u307e\u3059\u3002<br>\u5206\u5b50\u306eMol\u30d5\u30a1\u30a4\u30eb\u306f\u672c\u6765\u306f\u6570\u884c\u306b\u308f\u305f\u308b\u30c6\u30ad\u30b9\u30c8\u30c7\u30fc\u30bf\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u306e\u307e\u307e\u3067\u306f\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306b\u306f\u30da\u30fc\u30b9\u30c8\u3067\u304d\u307e\u305b\u3093\u304c\u3001JSON\u3068\u3044\u3046\u8907\u6570\u884c\u30921\u884c\u306b\u5909\u63db\u3059\u308b\u6a5f\u80fd\u3092\u4f7f\u3063\u3066\u8cbc\u308a\u4ed8\u3051\u3066\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u3053\u3067\u306emol\u30d5\u30a1\u30a4\u30eb\u306f2\u6b21\u5143\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u3067\u4f7f\u3044\u9053\u306f\u4f59\u308a\u3042\u308a\u307e\u305b\u3093\u306e\u3067\u6d88\u53bb\u3057\u3066\u3057\u307e\u3063\u3066\u3082\u826f\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3069\u306e\u307f\u3061\u3001Smiles\u3092RDKit\u3092\u4f7f\u3063\u3066\u51e6\u7406\u3059\u308b\u969b\u306b\u306f\u30013\u6b21\u5143\u306eMol\u30d5\u30a1\u30a4\u30eb\u3092\u767a\u751f\u3055\u305b\u308b\u306e\u3067\u3001\u305d\u3061\u3089\u3092\u4f7f\u3048\u3070\u826f\u3044\u308f\u3051\u3067\u3059\u304b\u3089\u3002<\/p>\n\n\n\n<p>\u3053\u3046\u3057\u3066\u3001\u8a13\u7df4\u7528\u306e\u30c7\u30fc\u30bf\u3001\u30c6\u30b9\u30c8\u7528\u306e\u30c7\u30fc\u30bf\u3092\u6e96\u5099\u3057\u3066\u3001\u8a13\u7df4\u7528\u306e\u30c7\u30fc\u30bf\u3067\u6a5f\u68b0\u5b66\u7fd2\u3092\u884c\u3044\u3001\u30c6\u30b9\u30c8\u7528\u306e\u30c7\u30fc\u30bf\u3067\u7cbe\u5ea6\u3092\u8abf\u3079\u308b\u306e\u304c\u30b1\u30e2-\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\u624b\u6cd5\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6c34\u3078\u306e\u6eb6\u89e3\u5ea6\u306e\u63a8\u7b97\u5f0f\u306f\u3001\u3082\u3063\u3068\u5c11\u306a\u3044\u30c7\u30fc\u30bf\u304b\u3089\u69cb\u7bc9\u3057\u3066\u898b\u307e\u3057\u305f\u3002<br>(RDKit\u306e\u5206\u5b50\u3078\u306e\u6c34\u7d20\u4ed8\u52a0\u306b\u9593\u9055\u3044\u304c\u3042\u308a\u307e\u3057\u305f\u3002\u5206\u5b50\u7d50\u5408\u30a4\u30f3\u30c7\u30c3\u30af\u30b9\u304c\u9593\u9055\u3063\u3066\u3044\u308b\u306e\u3067\u3001\u7d50\u679c\u3082\u5909\u308f\u308a\u307e\u3059\u3002\uff09<\/p>\n\n\n\n<p>\u305d\u306e\u6642\u306eScheme(2)\u306f\u6b21\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>logS=-0.2183895636547375*Chi0n+1.1113943882657598*FractionCSP3+-0.6154433219798137*Kappa1+1.0678749094594537*LipinskiHBD+0.5755342165654573*NumHBA+-1.5559623499363546*Chi4n+-0.45241634258826235*LipinskiHBD*NumHBA+0.08721946861665164*Chi0n*Chi4n+1.9585849028724098 (2)<\/code><\/pre>\n\n\n\n<p>\u3053\u306e\u5f0f\u3092\u4f7f\u3063\u3066\u8a13\u7df4\u7528\u306e\u30c7\u30fc\u30bf\u3092\u8a55\u4fa1\u3057\u3066\u898b\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/logSBigdata.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p>143\u500b\u306e\u30c7\u30fc\u30bf\u304b\u3089\u4f5c\u3063\u305f\u5272\u306b\u306f\u3001\u305d\u3053\u305d\u3053\u306e\u5024\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<br>\u305d\u3053\u3067\u6a5f\u68b0\u5b66\u7fd2\u3084PLS\u56de\u5e30\u3092\u4f7f\u3063\u3066\u3082\u3063\u3068\u826f\u3044\u5f0f\u3092\u7d44\u307f\u7acb\u3066\u3066\u884c\u304f\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002<br><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/pls\">PLS\u6cd5\u3067\u884c\u306a\u3063\u305f\u4f8b<\/a>\u3092\u3053\u3061\u3089\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3082\u3057\u304f\u306f\u3001\u8b58\u5225\u5b50\u306e\u610f\u5473\u3092\u3082\u3063\u3068\u6df1\u304f\u8003\u3048\u305f\u3044\u306a\u3089\u3001\u5024\u304c\u5916\u308c\u308b\u5316\u5408\u7269\u3092\u524d\u56de\u306e\u30c6\u30fc\u30d6\u30eb\u306b\u7d99\u304e\u8db3\u3057\u3066\u5909\u6570\u9078\u629e\u91cd\u56de\u5e30\u3092\u884c\u3048\u3070\u826f\u3044\u306e\u3067\u3059\u3002<\/p>\n\n\n\n<p>SDF\u30d5\u30a1\u30a4\u30eb\u306f\u69d8\u3005\u306a\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u3082\u306e\u304c\u30cd\u30c3\u30c8\u306b\u8ee2\u304c\u3063\u3066\u3044\u307e\u3059\u3002\u8155\u8a66\u3057\u306b\u8272\u3005\u904a\u3079\u307e\u3059\u306e\u3067\u8a66\u3057\u3066\u898b\u3066\u304f\u3060\u3055\u3044\u3002<br><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\/epa-test\">EPA\u306eHP\u304b\u3089\u30c7\u30fc\u30bf\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3066\u89e3\u6790\u3059\u308b\u4f8b\u984c<\/a>\u3092\u4ed8\u3051\u52a0\u3048\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u81ea\u5206\u3067\u305d\u3046\u8a00\u3044\u306a\u304c\u3089\u3001\u74b0\u5883\u95a2\u9023\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\uff08\u7c73\u56fd\u74b0\u5883\u5e81:EPA\u306eT.E.S.T.\u30c7\u30fc\u30bf\uff09\u3092\u843d\u3068\u3057\u3066\u304d\u3066\u89e3\u6790\u3057\u3088\u3046\u3068\u3057\u3066\u56f0\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3053\u306esdf\u30c7\u30fc\u30bf\u306b\u306f, Smiles\u306e\u69cb\u9020\u5f0f\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>CAS\u756a\u53f7\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3001<\/p>\n\n\n\n<p><a href=\"https:\/\/pubchem.ncbi.nlm.nih.gov\/idexchange\/idexchange.cgihttps:\/\/pubchem.ncbi.nlm.nih.gov\/idexchange\/idexchange.cgi\">PubChem Identifier Exchange Service<\/a><\/p>\n\n\n\n<p>\u306a\u3069\u3067\u4e00\u62ec\u5909\u63db\u3059\u308b\u306e\u304c\u4e00\u3064\u306e\u624b\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306eSDF\u30d5\u30a1\u30a4\u30eb\u53d6\u308a\u6271\u3044\u30bd\u30d5\u30c8\u306b\u3001<a href=\"http:\/\/openbabel.org\/wiki\/Main_Page\">OpenBabel<\/a>\u3092\u7d44\u307f\u8fbc\u3093\u3067\u3001Mol\u30d5\u30a1\u30a4\u30eb\u304b\u3089Smiles\u3092\u767a\u751f\u3055\u305b\u308b\u3088\u3046\u306b\u6539\u826f\u3057\u3066\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u307e\u3067\u3084\u308b\u306a\u3089\u3001\u5b9f\u306fRDKit\u3082\u4f7f\u3063\u3066\u8b58\u5225\u5b50\u3082\u540c\u6642\u306b\u767a\u751f\u3055\u305b\u308b\u3053\u3068\u3082\u7c21\u5358\u306b\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u306fPro\u7248\u306b\u642d\u8f09\u3057\u3088\u3046\u3068<del>\u601d\u3063\u3066\u3044\u307e\u3059\u3002<\/del>\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66+\u6559\u80b2<\/a> &gt; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\">\u60c5\u5831\u5316\u5b66<\/a> &gt; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\">\u30d5\u30ea\u30fc\u30fb\u30c4\u30fc\u30eb\u306e\u5229\u7528<\/a> &gt; SDF file\u306e\u53d6\u308a\u6271\u3044<\/h3>\n\n\n\n<p>Copyright pirika.com since 1999-&nbsp;<br>Mail: yamahiro<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>pirika.com (<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>\u3092@\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044) \u30e1\u30fc\u30eb\u306e\u4ef6\u540d\u306f[<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>pirika<\/strong><\/mark>]\u3067\u59cb\u3081\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>2018. 12.21 pirika.com\u3067\u5316\u5b66 >\u30c1\u30e3\u30d4\u30a8\u30e2\u30f3-3rd Pirika Origin (CPO)> \u30cf\u30f3\u30bb\u30f3\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf (HSP)> \u5316\u5b66\u5168\u822c > \u60c5\u5831\u5316\u5b66 \u3000>\u7269\u6027\u5316\u5b66\u3000>\u9ad8\u5206\u5b50\u5316\u5b66\u3000>\u5316\u5b66\u5de5\u5b66 &hellip; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\/sdf-filehdg\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;SDF file\u306e\u53d6\u308a\u6271\u3044&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":6335,"menu_order":3,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"https:\/\/www.pirika.com\/wp\/?page_id=6891","footnotes":""},"class_list":["post-6891","page","type-page","status-publish","hentry","ja"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6891","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/comments?post=6891"}],"version-history":[{"count":7,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6891\/revisions"}],"predecessor-version":[{"id":13656,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6891\/revisions\/13656"}],"up":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6335"}],"wp:attachment":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/media?parent=6891"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}