{"id":1321,"date":"2021-04-13T15:01:49","date_gmt":"2021-04-13T06:01:49","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=1321"},"modified":"2022-02-22T14:37:56","modified_gmt":"2022-02-22T05:37:56","slug":"openbabel_rdkit_api","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2021\/04\/13\/openbabel_rdkit_api\/","title":{"rendered":"OpenBabel\u3084RDKit\u306eAPI\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8"},"content":{"rendered":"\n<p>\u3000\u4eca\u56de\u306fOpenBabel\u3084RDKit\u306a\u3069\u306e\u30d5\u30ea\u30fc\u30c4\u30fc\u30eb\u3092\u5229\u7528\u3057\u3066\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u3059\u308b\u969b\u306b\u5fc5\u9808\u3067\u3042\u308bAPI\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u306b\u3064\u3044\u3066\u3067\u3059\u3002<\/p>\n\n\n\n<!--more-->\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u306f\u3058\u3081\u306b\">\u306f\u3058\u3081\u306b<\/h2>\n\n\n\n<p>\u3000C++\u306b\u9650\u3089\u305a\u3001\u4f55\u304b\u65b0\u3057\u3044\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u4f5c\u6210\u3059\u308b\u969b\u306bAPI\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092\u983b\u7e41\u306b\u53c2\u7167\u3057\u307e\u3059\u3002\u77e5\u540d\u5ea6\u306e\u3042\u308b\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3067\u3042\u308c\u3070\u3001\u30cd\u30c3\u30c8\u691c\u7d22\u3057\u3066\u3059\u3050\u306b\u53c2\u7167\u3059\u308b\u3053\u3068\u3082\u53ef\u80fd\u3067\u3059\u3002\u3057\u304b\u3057\u306a\u304c\u3089\u3001\u5fc5\u305a\u3057\u3082\u6700\u65b0\u306e\u60c5\u5831\u3068\u306f\u9650\u308a\u307e\u305b\u3093\u3002\u9006\u306b\u81ea\u5206\u304c\u5229\u7528\u3057\u305f\u3044\u30d0\u30fc\u30b8\u30e7\u30f3\u304c\u53e4\u304f\u3001\u30cd\u30c3\u30c8\u306e\u60c5\u5831\u304c\u65e2\u306b\u66f4\u65b0\u3055\u308c\u3066\u3057\u307e\u3063\u3066\u308b\u5834\u5408\u3082\u3042\u308b\u3067\u3057\u3087\u3046\u3002\u305d\u306e\u3088\u3046\u306a\u5834\u5408\u306b\u3001OpenBabel\u3084RDKit\u3067\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092CMake\u3068Doxygen\u3092\u5229\u7528\u3057\u3066\u751f\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000Doxygen\u3068\u306f\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u306b\u7279\u6b8a\u306a\u8a18\u6cd5\u3067\u8a18\u8ff0\u3057\u3066\u3042\u308b\u30b3\u30e1\u30f3\u30c8\u6587\u3092\u89e3\u6790\u3057\u3066\u3001HTML\u5f62\u5f0f\u306e\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092\u81ea\u52d5\u751f\u6210\u3057\u3066\u304f\u308c\u308b\u30c4\u30fc\u30eb\u3067\u3059\u3002C++\u3060\u3051\u3067\u306a\u304fJava\u3084Python\u306a\u3069\u8272\u3005\u306a\u8a00\u8a9e\u306b\u5bfe\u5fdc\u3057\u3066\u3044\u3066\u3001\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306b\u306fDoxygen\u5f62\u5f0f\u306e\u30b3\u30e1\u30f3\u30c8\u304c\u8a18\u8ff0\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u591a\u3044\u3067\u3059\u3002\u3064\u307e\u308a\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u4f5c\u8005\u3068\u3057\u3066\u306f\u3001\u30e9\u30a4\u30d6\u30e9\u30ea\u306e\u4f7f\u3044\u65b9\u306fDoxygen\u306e\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092\u8aad\u3093\u3067\u4e0b\u3055\u3044\u306d\u3068\u8a00\u3046\u3053\u3068\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u4f7f\u3063\u3066\u3044\u308bLinux\u30b7\u30b9\u30c6\u30e0\u306b\u3088\u3063\u3066\u306f&#8221;Doxygen&#8221;\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3044\u306a\u3044\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u306e\u5834\u5408\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u30b3\u30de\u30f3\u30c9\uff08Ubuntu\u3067\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u5834\u5408\uff09\u3067Doxygen\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ sudo apt install doxygen doxygen-doc graphviz doxygen-gui graphviz-doc<\/code><\/pre>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"openbabel\u306e\u5834\u5408\">OpenBabel\u306e\u5834\u5408<\/h2>\n\n\n\n<p>\u3000OpenBabel\u3092CMake\u3092\u5229\u7528\u3057\u3066\u30d3\u30eb\u30c9\u3059\u308b\u969b\u306b\u3001\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u306e\u30d3\u30eb\u30c9\u306f\u30c7\u30d5\u30a9\u30eb\u30c8\u3067\u306f\u7701\u7565\u3055\u308c\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001CMakeLists.txt\u3092\u5c11\u3057\u3060\u3051\u7de8\u96c6\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002git clone\u3057\u3066\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u305fopenbabel\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e0b\u306bdoc\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u304c\u3042\u308a\u307e\u3059\u3002\u7de8\u96c6\u3059\u3079\u304dCMakeLists.txt\u306f\u3001\u3053\u306edoc\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e2d\u306b\u3042\u308a\u307e\u3059\u3002\u4ee5\u4e0b\u306b\u305d\u306e\u6700\u521d\u306e10\u884c\u3092\u793a\u3057\u307e\u3059\u30027\u884c\u76ee\u306b\u3042\u308bOPTION\u304c&#8221;OFF&#8221;\u306b\u306a\u3063\u3066\u3044\u308b\u306e\u3067\u3059\u304c\u3001\u3053\u308c\u3092&#8221;ON&#8221;\u306b\u66f8\u304d\u63db\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>  1 include(GNUInstallDirs)\n  2\n  3 file(GLOB man_1 *.1)\n  4 install(FILES ${man_1} DESTINATION ${CMAKE_INSTALL_MANDIR}\/man1)\n  5 install(FILES splash.png DESTINATION share\/openbabel\/${BABEL_VERSION})\n  6\n  7 OPTION(BUILD_DOCS \"Build Open Babel documentation\" OFF)\n  8 IF(BUILD_DOCS)\n  9     find_package(Doxygen)\n 10     if(NOT DOXYGEN_EXECUTABLE)<\/code><\/pre>\n\n\n\n<p>\u6b21\u306b&#8221;build&#8221;\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092&#8221;openbabel&#8221;\u306e\u4e0b\u306b\u4f5c\u6210\u3057\u3066\u79fb\u52d5\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ mkdir build\n$ cd build<\/code><\/pre>\n\n\n\n<p>\u305d\u3057\u3066&#8221;cmake&#8221;\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u3066&#8221;make docs&#8221;\u3067\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ cmake ..\n$ make docs<\/code><\/pre>\n\n\n\n<p>\u4e0a\u8a18\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3059\u308b\u3068\u3001openbabel\/doc\u306e\u4e0b\u306bAPI\/html\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u304c\u4f5c\u6210\u3055\u308c\u307e\u3059\u3002\u3053\u306eAPI\/html\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e0b\u306eindex.shtml\u3092\u30d6\u30e9\u30a6\u30b6\u3067\u958b\u304f\u3068API\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u8aad\u3080\u3053\u3068\u304c\u51fa\u6765\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"rdkit\u306e\u5834\u5408\">RDKit\u306e\u5834\u5408<\/h2>\n\n\n\n<p>\u3000RDKit\u306eAPI\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u751f\u6210\u306fOpenBabel\u3088\u308a\u3082\u7c21\u5358\u3067\u3059\u3002<br><code>git clone https:\/\/github.com\/rdkit\/rdkit<\/code>\u30b3\u30de\u30f3\u30c9\u306b\u3088\u308ardkit\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u305f\u3068\u3057\u307e\u3059\u3002\u3053\u306e\u3088\u3046\u306a\u5834\u5408\u306b\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u7c21\u5358\u306a\u624b\u9806\u3067\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u751f\u6210\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ cd rdkit\/Code\n$ doxygen doxygen\/doxygen.config<\/code><\/pre>\n\n\n\n<p>\u3059\u308b\u3068\u3001docs\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u304c\u4f5c\u6210\u3055\u308c\u3066\u305d\u306e\u4e0b\u306bhtml\u5f62\u5f0f\u306eAPI\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u304c\u751f\u6210\u3055\u308c\u307e\u3059\u3002\u3053\u308c\u3092\u8aad\u3080\u5834\u5408\u306findex.html\u3092\u30d6\u30e9\u30a6\u30b6\u3067\u958b\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" 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