{"id":2397,"date":"2023-03-07T09:00:22","date_gmt":"2023-03-07T00:00:22","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2397"},"modified":"2023-03-07T09:26:23","modified_gmt":"2023-03-07T00:26:23","slug":"build_smina","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2023\/03\/07\/build_smina\/","title":{"rendered":"\u30c9\u30c3\u30ad\u30f3\u30b0\u30d7\u30ed\u30b0\u30e9\u30e0smina\u306e\u30d3\u30eb\u30c9"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">\u306f\u3058\u3081\u306b<\/h2>\n\n\n\n<p>\u6700\u8fd1CMake\u306b\u95a2\u3059\u308b\u8a71\u984c\u306b\u3064\u3044\u3066\u30d6\u30ed\u30b0\u6295\u7a3f\u3057\u3066\u3044\u3066\u3001OpenBabel\u3084RDKit\u3092\u5229\u7528\u3057\u305f\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u30d3\u30eb\u30c9\u3059\u308b\u305f\u3081\u306eCMake\u306e\u5229\u7528\u65b9\u6cd5\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u4eca\u56de\u306f\u5b9f\u8df5\u7de8\u3068\u3044\u3046\u3053\u3068\u3067\u3001\u79c1\u304c\u826f\u304f\u5229\u7528\u3059\u308b\u30c9\u30c3\u30ad\u30f3\u30b0\u30d7\u30ed\u30b0\u30e9\u30e0\u3067\u3042\u308b&#8221;smina&#8221;\u306e\u30d3\u30eb\u30c9\u306b\u3064\u3044\u3066\u89e3\u8aac\u3057\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u3002smina\u306f\u3082\u3068\u3082\u3068autodock vina\u304b\u3089\u6d3e\u751f\u3057\u305f\u30c9\u30c3\u30ad\u30f3\u30b0\u30d7\u30ed\u30b0\u30e9\u30e0\u3067\u3059\u3002autodock vina\u3067\u306f\u30bf\u30f3\u30d1\u30af\u8cea\u3084\u5316\u5408\u7269\u306e\u5165\u529b\u69cb\u9020\u30d5\u30a1\u30a4\u30eb\u306fPDBQT\u5f62\u5f0f\u3068\u3044\u3046\u3082\u306e\u306b\u306a\u308a\u307e\u3059\u3002\u6211\u3005\u304c\u826f\u304f\u5229\u7528\u3059\u308bPDB\u3084SDF\u5f62\u5f0f\u3068\u306f\u7570\u306a\u308a\u5c11\u3057\u6271\u3044\u3065\u3089\u3044\u90e8\u5206\u304c\u3042\u308a\u307e\u3059\u3002\u305d\u3053\u3067smina\u306fOpenBabel\u3092\u5229\u7528\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u5165\u51fa\u529b\u30d5\u30a1\u30a4\u30eb\u3068\u3057\u3066PDB\u3084SDF\u3082\u5229\u7528\u53ef\u80fd\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308asmina\u306f\u975e\u5e38\u306b\u6271\u3044\u3084\u3059\u3044\u30c9\u30c3\u30ad\u30f3\u30b0\u30d7\u30ed\u30b0\u30e9\u30e0\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3093\u306a\u4f7f\u3044\u3084\u3059\u3044smina\u3067\u3042\u308a\u307e\u3059\u304c\u3001SourceForge\u306b\u3066\u516c\u958b\u3055\u308c\u3066\u3044\u308b\u30d3\u30eb\u30c9\u6e08\u306esmina\u306e\u5b9f\u884c\u30d5\u30a1\u30a4\u30eb\u306f\u5c11\u3005\u53e4\u3044\u30d0\u30fc\u30b8\u30e7\u30f3\u306e\u3082\u306e\u3067\u3059\u3002\u53b3\u5bc6\u306b\u306fmacOS\u7248\u306f\u65b0\u3057\u3044\u307f\u305f\u3044\u3067\u3059\u304c\u3001Linux\u7248\u306f\u53e4\u3044\u307e\u307e\u3067\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u65b0\u3057\u3044\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u5229\u7528\u3057\u305f\u3044\u5834\u5408\u306f\u30d3\u30eb\u30c9\u3057\u306a\u3051\u308c\u3070\u306a\u308a\u307e\u305b\u3093\u3002smina\u306fCMake\u3092\u5229\u7528\u3057\u3066\u3044\u308b\u3068\u3044\u3046\u3053\u3068\u3082\u3042\u3063\u3066\u3001CMake\u30b7\u30ea\u30fc\u30ba\u306e\u3061\u3087\u3046\u3069\u826f\u3044\u30d6\u30ed\u30b0\u306e\u984c\u6750\u306a\u306e\u3067\u4eca\u56de\u53d6\u308a\u4e0a\u3052\u3066\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u4e8b\u524d\u6e96\u5099<\/h2>\n\n\n\n<p>\u5148\u305a\u306fsmina\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u5165\u624b\u3057\u307e\u3057\u3087\u3046\u3002\u5165\u624b\u306b\u306fGIT\u3092\u5229\u7528\u3057\u307e\u3059\u3002\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ git clone git:\/\/git.code.sf.net\/p\/smina\/code smina-code<\/code><\/pre>\n\n\n\n<p>\u30b3\u30de\u30f3\u30c9\u304c\u7d42\u4e86\u3059\u308b\u3068&#8221;smina-code&#8221;\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e0b\u306bsmina\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u304c\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3042\u3068\u3001OpenBabel\u306e\u30d0\u30fc\u30b8\u30e7\u30f33\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u304a\u304d\u307e\u3057\u3087\u3046\u3002\u4ee5\u524d\u306e\u30d6\u30ed\u30b0\u306b\u3082\u66f8\u304d\u307e\u3057\u305f\u304c\u3001anaconda\u304bminiconda\u3092\u5229\u7528\u3059\u308b\u3068\u7c21\u5358\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3067\u304d\u307e\u3059\u3002\u3053\u306e\u4f8b\u3067\u306f&#8221;ob3&#8243;\u3068\u3044\u3046\u4eee\u60f3\u74b0\u5883\u3092\u4f5c\u6210\u3057\u3066\u3001\u305d\u3053\u306bOpenBabel\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3053\u3068\u306b\u3057\u307e\u3059\u3002\u5148\u305a\u306f\u4eee\u60f3\u74b0\u5883\u306e\u4f5c\u6210\u3067\u3059\u3002\u5fc5\u8981\u306a\u3044\u5834\u5408\u306f\u98db\u3070\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ conda create -n ob3 python=3.9<\/code><\/pre>\n\n\n\n<p>\u3064\u304e\u306bOpenBabel\u672c\u4f53\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ conda install -c conda-forge openbabel=3.1.1<\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u3067OpenBabel\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">CMakeLists.txt\u3092\u8aad\u3080<\/h2>\n\n\n\n<p>\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3092\u30d3\u30eb\u30c9\u3059\u308b\u306b\u306f\u3001\u5fc5\u8981\u3068\u3055\u308c\u308b\u69d8\u3005\u306a\u30e9\u30a4\u30d6\u30e9\u30ea\u3092\u7528\u610f\u3057\u306a\u3051\u308c\u3070\u306a\u308a\u307e\u305b\u3093\u3002\u4f55\u304c\u5fc5\u9808\u30e9\u30a4\u30d6\u30e9\u30ea\u306a\u306e\u304b\u306f\u57fa\u672c\u7684\u306b\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u306b\u8a18\u8ff0\u3055\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u5f53\u3066\u306b\u306a\u3089\u306a\u3044\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u3002\u3044\u305a\u308c\u306b\u3057\u3066\u3082CMakeLists.txt\u30d5\u30a1\u30a4\u30eb\u3092\u898b\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002\u4ee5\u524d\u306eOpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u306b\u3064\u3044\u3066\u306e\u30d6\u30ed\u30b0\u8a18\u4e8b\u3067\u3082\u8a00\u53ca\u3057\u307e\u3057\u305f\u304c\u3001&#8221;find_package&#8221;\u3068\u304b&#8221;pkg_check_modules&#8221;\u3068\u3044\u3046\u30b3\u30de\u30f3\u30c9\u306b\u6ce8\u76ee\u3057\u307e\u3059\u3002\u305d\u308c\u3067\u306fgrep\u30b3\u30de\u30f3\u30c9\u3092\u5229\u7528\u3057\u3066\u8abf\u3079\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ cd smina-code # git clone\u3057\u305fsmina\u306e\u30b3\u30fc\u30c9\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u5165\u308b\n$ grep -nH -E 'find_package|pkg_check_modules' CMakeLists.txt\nCMakeLists.txt:45:find_package(Boost REQUIRED  COMPONENTS \nCMakeLists.txt:61:find_package(Eigen3 REQUIRED)\nCMakeLists.txt:66:find_package(OpenBabel3 REQUIRED)<\/code><\/pre>\n\n\n\n<p>\u4e0a\u8a18\u30b3\u30de\u30f3\u30c9\u306e\u7d50\u679c\u3001pkg_check_modules\u30b3\u30de\u30f3\u30c9\u306f\u4f7f\u308f\u308c\u3066\u7121\u304f\u3001find_package\u3067\u691c\u7d22\u3055\u308c\u3066\u3044\u308b\u30e9\u30a4\u30d6\u30e9\u30ea\u306f&#8221;Boost&#8221;\u3068&#8221;Eigen3&#8243;\u3068&#8221;OpenBabel3&#8243;\u3068\u3044\u3046\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002\u3064\u307e\u308aOpenBabel\u306e\u4ed6\u306bBoost\u3068Eigen3\u304c\u5fc5\u8981\u3068\u3044\u3046\u4e8b\u306b\u306a\u308a\u3001smina\u3092\u30d3\u30eb\u30c9\u3059\u308b\u524d\u306b\u4e88\u3081\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u304a\u304f\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002Boost\u3068Eigen3\u306b\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u306b\u306f\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3057\u3088\u3046\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ sudo apt install -y libboost-all-dev libeigen3-dev # Ubuntu\u7cfb\u306e\u5834\u5408\n$ sudo dnf -y install boost boost-devel eigen3-devel eigen3-doc # RedHat\u7cfb\uff08CentOS\u306a\u3069\uff09<\/code><\/pre>\n\n\n\n<p>OpenBabel3\u306b\u3064\u3044\u3066\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u306f\u4ee5\u524d\u306e\u30d6\u30ed\u30b0\u8a18\u4e8b\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002\u3053\u308c\u30893\u3064\u306e\u30e9\u30a4\u30d6\u30e9\u30ea\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3067\u304d\u308c\u3070\u6e96\u5099\u5b8c\u4e86\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">cmake\u306e\u5b9f\u884c<\/h2>\n\n\n\n<p>\u3068\u308a\u3042\u3048\u305a\u3001\u30d3\u30eb\u30c9\u7528\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u4f5c\u6210\u3057\u3066cmake\u3092\u5b9f\u884c\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002smina-code\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u304a\u3044\u3066\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ mkdir build\n$ cd build\n$ cmake ..<\/code><\/pre>\n\n\n\n<p>\u304a\u305d\u3089\u304f\u30a8\u30e9\u30fc\u304c\u51fa\u3066\u6b62\u307e\u3063\u3066\u3057\u307e\u3046\u306e\u3067\u306f\u306a\u3044\u304b\u3068\u601d\u3044\u307e\u3059\u3002cmake\u304c\u6b62\u307e\u3063\u3066\u3057\u307e\u3046\u7406\u7531\u306f\u5927\u4f53\u306b\u304a\u3044\u3066\u5fc5\u8981\u3068\u3059\u308b\u30e9\u30a4\u30d6\u30e9\u30ea\u304c\u898b\u3064\u304b\u3089\u306a\u3044\u304b\u3089\u3067\u3059\u3002\u524d\u7bc0\u307e\u3067\u306b\u8aac\u660e\u3057\u305f\u3088\u3046\u306bOpenBabel\u3068Boost\u3068Eigen3\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u3044\u308b\u5834\u5408\u306f\u3001\u3053\u306e\u30a8\u30e9\u30fc\u306e\u539f\u56e0\u306fOpenBabel\u304c\u898b\u3064\u304b\u3089\u306a\u3044\u3053\u3068\u3067\u3059\u3002conda\u30b3\u30de\u30f3\u30c9\u3067\u3061\u3083\u3093\u3068\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u305f\u306e\u306b\u898b\u3064\u304b\u3089\u306a\u3044\u306e\u306f\u3001\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u305f\u5834\u6240\u304c\u63a2\u7d22\u3059\u308b\u5019\u88dc\u306b\u5165\u3063\u3066\u3044\u306a\u3044\u304b\u3089\u3067\u3059\u3002\u3053\u3046\u3044\u3046\u5834\u5408\u306fCMake\u306e\u30e2\u30b8\u30e5\u30fc\u30eb\u30d5\u30a1\u30a4\u30eb\u3082\u30c1\u30a7\u30c3\u30af\u3059\u308b\u5fc5\u8981\u304c\u51fa\u3066\u304d\u307e\u3059\u3002\u30c8\u30c3\u30d7\u30ec\u30d9\u30eb\u306eCMakeLists.txt\u3092\u78ba\u8a8d\u3057\u3066\u307f\u308b\u3068\u3001\u6700\u521d\u306e\u65b9\u306b\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8a18\u8ff0\u304c\u307f\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}\/CMake\/Modules)<\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u306fsmina-code\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e0b\u306b\u3042\u308bCMake\/Modules\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e2d\u306e\u62e1\u5f35\u5b50\u304ccmake\u306e\u30e2\u30b8\u30e5\u30fc\u30eb\u30d5\u30a1\u30a4\u30eb\u3082include\u3084find_package\u30b3\u30de\u30f3\u30c9\u3067\u898b\u308b\u3053\u3068\u306b\u3057\u307e\u3059\u3088\u3068\u3044\u3046\u5185\u5bb9\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<br>\u3053\u306e\u4e2d\u3092\u898b\u308b\u3068OpenBabel\u306b\u95a2\u3059\u308b\u30e2\u30b8\u30e5\u30fc\u30eb\u30d5\u30a1\u30a4\u30eb\u304c2\u500b\u3042\u3063\u3066\u3001&#8221;FindOpenBabel3.cmake&#8221;\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u304cCMakeLists.txt\u304b\u3089\u547c\u3073\u51fa\u3055\u308c\u3066\u3044\u308b\u3068\u6c17\u3065\u304f\u3067\u3057\u3087\u3046\u3002\u3053\u306e\u30d5\u30a1\u30a4\u30eb\u306e\u5185\u5bb9\u3092\u898b\u3066\u307f\u308b\u306817\u884c\u8fba\u308a\u306b\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8a18\u8ff0\u304c\u898b\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>if(OPENBABEL3_INCLUDE_DIR AND OPENBABEL3_LIBRARIES)\n  # in cache already or user-specified\n  set(OPENBABEL3_FOUND TRUE)\n\nelse()<\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u306f&#8221;OPENBABEL3_INCLUDE_DIR&#8221;\u3068&#8221;OPENBABEL3_LIBRARIES&#8221;\u3068\u3044\u3046\u5909\u6570\u306b\u4f55\u304b\u5024\u304c\u8a2d\u5b9a\u3055\u308c\u3066\u3044\u308c\u3070\u3001OpenBabel\u304c\u898b\u3064\u304b\u3063\u305f\u3068\u3057\u3066\u307b\u3068\u3093\u3069\u4f55\u3082\u305b\u305a\u306b\u7d42\u308f\u308b\u3068\u3044\u3046\u610f\u5473\u3067\u3059\u3002\u3055\u3082\u306a\u3051\u308c\u3070else\u4ee5\u4e0b\u304c\u5b9f\u884c\u3055\u308c\u307e\u3059\u3002\u3064\u307e\u308a\u3001OpenBabel\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u305f\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u304c\u660e\u78ba\u306b\u5206\u304b\u3063\u3066\u3044\u308c\u3070\u3001CMakeLists.txt\u30d5\u30a1\u30a4\u30eb\u3092\u7de8\u96c6\u3059\u308b\u306a\u3069\u3057\u3066\u4e0a\u8a182\u5909\u6570\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u4ee3\u5165\u3057\u3066\u304a\u3051\u3070\u826f\u3044\u3068\u3044\u3046\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002\u3055\u3082\u306a\u3051\u308c\u3070else\u4ee5\u4e0b\u306e\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u30b3\u30de\u30f3\u30c9\u304c\u5b9f\u884c\u3055\u308c\u308b\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>      find_path(OPENBABEL3_INCLUDE_DIR openbabel\/obconversion.h\n        PATHS\n        ${OPENBABEL_DIR}\/include\/openbabel3\n        ${OPENBABEL_DIR}\/include\n        $ENV{OPENBABEL_INCLUDE_DIR}\/openbabel3\n        $ENV{OPENBABEL_INCLUDE_DIR}\n        $ENV{OPENBABEL_INCLUDE_PATH}\/openbabel3\n        $ENV{OPENBABEL_INCLUDE_PATH}\n        $ENV{OPENBABEL_DIR}\/include\/openbabel3\n        $ENV{OPENBABEL_DIR}\/include\n        $ENV{OPENBABEL_PATH}\/include\/openbabel3\n        $ENV{OPENBABEL_PATH}\/include\n        $ENV{OPENBABEL_BASE}\/include\/openbabel3\n        $ENV{OPENBABEL_BASE}\/include\n...<\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u306fOpenBabel\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3044\u308b\u5834\u6240\u3092\u63a2\u7d22\u3059\u308b\u5019\u88dc\u3092\u30ea\u30b9\u30c8\u30a2\u30c3\u30d7\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u3092\u898b\u308b\u3068OpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5148\u306e\u6307\u5b9a\u304c\u8272\u3005\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070&#8221;OPENBABEL_DIR&#8221;\u3068\u3044\u3046\u5909\u6570\u306b\u9069\u5207\u306a\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u304c\u8a2d\u5b9a\u3055\u308c\u3066\u3044\u308c\u3070\u826f\u3044\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002\u3042\u3068\u306f\u3001\u30b7\u30a7\u30eb\u306e\u74b0\u5883\u5909\u6570&#8221;OPENBABEL_DIR&#8221;\u306b\u9069\u5207\u306a\u5024\u3092\u5165\u308c\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3082\u89e3\u6c7a\u3067\u304d\u308b\u3053\u3068\u304c\u898b\u3066\u53d6\u308c\u307e\u3059\u3002\uff08bash\u3067\u306f\u74b0\u5883\u5909\u6570\u3092export\u30b3\u30de\u30f3\u30c9\u3067\u8a2d\u5b9a\u3067\u304d\u307e\u3059\u3002\uff09\u3044\u304f\u3064\u304b\u89e3\u6c7a\u65b9\u6cd5\u304c\u3042\u308a\u307e\u3059\u304c\u3001\u3053\u3053\u3067\u306fCMakeLists.txt\u3092\u7de8\u96c6\u3057\u306a\u3044\u65b9\u91dd\u3067\u884c\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>build\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u5185\u3067\u3001cmake\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3059\u308b\u969b\u306b\u4ee5\u4e0b\u306e\u3088\u3046\u306a&#8221;-D&#8221;\u30aa\u30d7\u30b7\u30e7\u30f3\u3092\u3064\u3051\u308b\u3068\u5909\u6570\u3092\u8a2d\u5b9a\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ cmake -D OPENBABEL_DIR=${HOME}\/miniconda3\/envs\/ob3 ..<\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u3067\u3046\u307e\u304fcmake\u304c\u6700\u5f8c\u307e\u3067\u901a\u3063\u305f\u306e\u3067\u306f\u306a\u3044\u304b\u3068\u601d\u3044\u307e\u3059\u3002\u9762\u5012\u3067\u3059\u304c\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u30d3\u30eb\u30c9\u3059\u308b\u306b\u306f\u3001\u3053\u306e\u3088\u3046\u306bCMake\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u8aad\u3080\u5fc5\u8981\u304c\u51fa\u3066\u304d\u307e\u3059\u3002\u3053\u306e\u30e9\u30a4\u30d6\u30e9\u30ea\u306e\u4f9d\u5b58\u95a2\u4fc2\u306e\u89e3\u6c7a\u3053\u305d\u304cC\u3084C++\u3092\u5229\u7528\u3057\u305f\u958b\u767a\u306e\u9762\u5012\u81ed\u3055\u3084\u96e3\u3057\u3055\u3067\u3059\u3002\u3060\u304b\u3089\u3053\u305dPython\u3068\u304b\u304c\u6d41\u884c\u3063\u3066\u3044\u308b\u3068\u79c1\u306f\u601d\u3063\u3066\u3044\u307e\u3059\u3002Python\u306e\u5834\u5408\u306f\u4e16\u754c\u306e\u8ab0\u304b\u304c\u65e2\u306b\u30e9\u30a4\u30d6\u30e9\u30ea\u306e\u4f9d\u5b58\u554f\u984c\u3092\u89e3\u6c7a\u3057\u3066\u304f\u308c\u3066\u3044\u308b\u72b6\u614b\u3067\u3044\u308d\u3044\u308d\u306a\u30c4\u30fc\u30eb\u3092\u5229\u7528\u3067\u304d\u308b\u304b\u3089\u8d85\u4fbf\u5229\u3067\u3059\u3088\u306d\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30d3\u30eb\u30c9\u3059\u308b<\/h2>\n\n\n\n<p>\u4e0a\u8ff0\u3057\u305f\u901a\u308a\u306bCMake\u304c\u5b9f\u884c\u3067\u304d\u308c\u3070\u3001\u5f8c\u306fmake\u3059\u308b\u3060\u3051\u3067\u3059\u3002\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ make -j4<\/code><\/pre>\n\n\n\n<p>\u4e0a\u8a18\u306e\u5834\u5408\u306f4\u4e26\u5217\u3067make\u3059\u308b\u4f8b\u3067\u3059\u3002\u5927\u4f53\u306e\u5834\u5408\u306f\u6b63\u5e38\u306b\u51e6\u7406\u304c\u9032\u3080\u306f\u305a\u3067\u3059\u3002\u6700\u5f8c\u306b<code>smina<\/code>\u3068\u3044\u3046\u5b9f\u884c\u30d5\u30a1\u30a4\u30eb\u304c\u51fa\u6765\u3066\u3044\u308c\u3070\u6210\u529f\u3067\u3059\u3002\u3068\u308a\u3042\u3048\u305a\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u78ba\u8a8d\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ .\/smina --version\nsmina  master:7369fc0   Built Feb 12 2023.  Based on AutoDock Vina 1.1.2.<\/code><\/pre>\n\n\n\n<p>\u3053\u306e\u8868\u8a18\u306e\u610f\u5473\u306fGit\u306emaster\u30d6\u30e9\u30f3\u30c1\u306e\u30b3\u30df\u30c3\u30c8ID\u304c7369fc0\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u304b\u3089\u30012023\u5e742\u670812\u65e5\u306b\u30d3\u30eb\u30c9\u3057\u307e\u3057\u305f\u3068\u3044\u3046\u3053\u3068\u3067\u3059\u3002smina\u306f\u5916\u90e8\u30e9\u30a4\u30d6\u30e9\u30ea\u3092eigen\u3068boost\u3057\u304b\u5229\u7528\u3057\u3066\u3044\u306a\u3044\u306e\u3067\u3001\u3044\u308d\u3044\u308d\u306a\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u8a08\u7b97\u6a5f\u3067\u30d3\u30eb\u30c9\u3057\u6613\u3044\u3068\u601d\u3044\u307e\u3059\u3002\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u306a\u3069\u3067\u30c9\u30c3\u30ad\u30f3\u30b0\u8a08\u7b97\u3092\u3059\u308b\u5834\u5408\u306a\u3069\u306b\u662f\u975esmina\u3092\u30d3\u30eb\u30c9\u3057\u3066\u5229\u7528\u3057\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u306f\u3058\u3081\u306b \u6700\u8fd1CMake\u306b\u95a2\u3059\u308b\u8a71\u984c\u306b\u3064\u3044\u3066\u30d6\u30ed\u30b0\u6295\u7a3f\u3057\u3066\u3044\u3066\u3001OpenBabel\u3084RDKit\u3092\u5229\u7528\u3057\u305f\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u30d3\u30eb\u30c9\u3059\u308b\u305f\u3081\u306eCMake\u306e\u5229\u7528\u65b9\u6cd5\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u4eca\u56de\u306f\u5b9f\u8df5\u7de8\u3068\u3044\u3046\u3053\u3068\u3067\u3001\u79c1\u304c\u826f\u304f\u5229\u7528\u3059\u308b&#8230;<\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[8,19,15],"tags":[],"class_list":["post-2397","post","type-post","status-publish","format-standard","hentry","category-docking","category-linux","category-15"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - 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