{"id":575,"date":"2019-07-01T15:43:06","date_gmt":"2019-07-01T06:43:06","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=575"},"modified":"2022-06-29T16:26:13","modified_gmt":"2022-06-29T07:26:13","slug":"install_openbabel","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2019\/07\/01\/install_openbabel\/","title":{"rendered":"OpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">\u306f\u3058\u3081\u306b<\/h2>\n\n\n\n<p>\u3000\u4eca\u56de\u306fLinux\u3067\u306eOpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002RDKit\u3068\u3069\u3061\u3089\u306b\u3057\u3088\u3046\u304b\u8ff7\u3044\u307e\u3057\u305f\u304c\u3001\u79c1\u306fOpenBabel\u306e\u65b9\u3092\u826f\u304f\u5229\u7528\u3057\u3066\u3044\u308b\u306e\u3067\u3053\u3061\u3089\u306b\u3057\u307e\u3057\u305f\u3002\u5bfe\u8c61\u3068\u3059\u308bLinux\u306e\u30c7\u30a3\u30b9\u30c8\u30ea\u30d3\u30e5\u30fc\u30b7\u30e7\u30f3\u306f\u4e3b\u306bUbuntu 18.04 LTS\u3068\u3057\u307e\u3059\u3002\u307e\u305f\u57fa\u672c\u7684\u306a\u3053\u3068\u3067\u3059\u304c\u3001GCC\u3084CMake\u306a\u3069\u306e\u958b\u767a\u30c4\u30fc\u30eb\u306f\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u6e08\u307f\u3067\u3042\u308b\u3068\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u305f\u3060\u5358\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3060\u3051\u306a\u3089\u96e3\u3057\u3044\u3053\u3068\u306f\u3042\u308a\u307e\u305b\u3093\u3002apt\u3084yum\u306a\u3069\u306e\u30d1\u30c3\u30b1\u30fc\u30b8\u30de\u30cd\u30fc\u30b8\u30e3\u30fc\u3092\u5229\u7528\u3059\u308c\u3070\u826f\u3044\u306e\u3067\u3059\u3002\u4f8b\u3048\u3070\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002Ubuntu\u7cfbLinux\u306e\u5834\u5408\u306f\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u4e00\u767a\u3067\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ sudo apt install openbabel libopenbabel-dev<\/code><\/pre>\n\n\n\n<!--more-->\n\n\n\n<p>\u3000\u4e0a\u8a18\u306e\u3088\u3046\u306b\u30b3\u30de\u30f3\u30c9\u3092\u5165\u529b\u3059\u308c\u3070\u826f\u3044\u306e\u3067\u7c21\u5358\u3067\u3059\u304c\u3001\u3053\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u65b9\u6cd5\u3067\u306f\u7d50\u69cb\u53e4\u3044\u30d0\u30fc\u30b8\u30e7\u30f3\u306eOpenBabel\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3057\u307e\u3046\u3068\u3044\u3046\u554f\u984c\u304c\u3042\u308a\u307e\u3059\u3002\u3067\u304d\u308c\u3070\u65b0\u3057\u3044\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u5229\u7528\u3057\u305f\u3044\u3067\u3059\u3088\u306d\u3002\u3068\u3044\u3046\u3053\u3068\u3067Git\u3067OpenBabel\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u53d6\u3063\u3066\u304d\u3066\u3001\u8abf\u67fb\u2192\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u2192\u52d5\u4f5c\u30c1\u30a7\u30c3\u30af\u307e\u3067\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u5148\u305a\u306f\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3067OpenBabel\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u5165\u624b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ git clone git:\/\/github.com\/openbabel\/openbabel.git<\/code><\/pre>\n\n\n\n<p>\u3000master\u30d6\u30e9\u30f3\u30c1\u306f\u6700\u65b0\u3059\u304e\u3066\u3061\u3087\u3063\u3068\u4e0d\u5b89\u306a\u306e\u3067\u3001\u73fe\u5728\u306e\u5b89\u5b9a\u7248\u306e\u30d6\u30e9\u30f3\u30c1\u3092\u9078\u629e\u3057\u307e\u3059\u3002openbabel\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e2d\u306b\u5165\u3063\u3066\u304b\u3089\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u30b3\u30de\u30f3\u30c9\u5165\u529b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ git checkout openbabel-2-4-x<\/code><\/pre>\n\n\n\n<p>\u3000\u3067\u306f\u3053\u306e\u72b6\u614b\u304b\u3089\u59cb\u3081\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">CMakeLists.txt\u306e\u78ba\u8a8d<\/h2>\n\n\n\n<p>\u3000OpenBabel\u306fCMake\u3092\u5229\u7528\u3057\u3066\u30d3\u30eb\u30c9\u3057\u307e\u3059\u3002\u3053\u306eCMake\u306f\u5fc5\u305a\u300cCMakeLists.txt\u300d\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u540d\u3067\u8a2d\u5b9a\u7b49\u3092\u8a18\u8ff0\u3057\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3053\u306e\u30d5\u30a1\u30a4\u30eb\u306e\u4e2d\u3092\u898b\u308c\u3070\u5fc5\u8981\u306a\u30e9\u30a4\u30d6\u30e9\u30ea\u306f\u4f55\u304b\uff1f\u3001\u3069\u306e\u3088\u3046\u306a\u30aa\u30d7\u30b7\u30e7\u30f3\u304c\u3042\u308b\u306e\u304b\uff1f\u304c\u5206\u304b\u308a\u307e\u3059\u3002\u3053\u306e\u3088\u3046\u306a\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u306b\u95a2\u3059\u308b\u60c5\u5831\u306fCMakeLists.txt\u3092\u898b\u306a\u304f\u3066\u3082\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u304c\u3042\u308b\u306e\u3067\u3059\u304c\u3001\u60c5\u5831\u304c\u53e4\u304b\u3063\u305f\u308a\u3059\u308b\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u3053\u306f\u6562\u3048\u3066\u3044\u3070\u3089\u306e\u9053\u3092\u9032\u307f\u307e\u3057\u3087\u3046\u3002\u3044\u3070\u3089\u3068\u8a00\u3063\u3066\u3082\u305d\u3093\u306a\u306b\u9762\u5012\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u3061\u3087\u3063\u3068\u78ba\u8a8d\u3059\u308b\u3060\u3051\u3067\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u5fc5\u8981\u306a\u30e9\u30a4\u30d6\u30e9\u30ea\u306f\u4f55\u304b\uff1f<\/h3>\n\n\n\n<p>\u3000CMakeLists.txt\u3092\u30a8\u30c7\u30a3\u30bf\u3067\u958b\u3051\u3070\u308f\u304b\u308a\u307e\u3059\u304c\u3001\u7d50\u69cb\u9577\u3044\u3057\u5168\u90e8\u8aad\u3080\u306e\u306f\u975e\u5e38\u306b\u5927\u5909\u3067\u3059\u3002\uff08\u3057\u304b\u3082CMakeLists.txt\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u306f\u4e00\u500b\u3060\u3051\u3067\u306f\u7121\u3044\u306e\u3067\u3059\u3002\uff09\u3060\u304b\u3089\u30dd\u30a4\u30f3\u30c8\u3060\u3051\u62bc\u3055\u3048\u3066\u898b\u3066\u307f\u307e\u3057\u3087\u3046\u3002CMake\u3067\u5fc5\u8981\u306a\u30e9\u30a4\u30d6\u30e9\u30ea\u3092\u63a2\u3059\u3068\u304d\u3088\u304f\u4f7f\u7528\u3055\u308c\u308b\u30b3\u30de\u30f3\u30c9\u306f\u300cfind_package\u300d\u3067\u3059\u3002\u3053\u306e\u624b\u306e\u30b3\u30de\u30f3\u30c9\u306f\u4ed6\u306b\u3082\u3044\u304f\u3064\u304b\u3042\u3063\u3066\u3001\u983b\u5ea6\u306f\u5c11\u306a\u3044\u3067\u3059\u304c\u3001\u300cfind_library\u300d\u3084\u300cfind_path\u300d\u3082\u3042\u308a\u307e\u3059\u3002\u3042\u3068\u300cpkg_check_modules\u300d\u3068\u3044\u3046\u306e\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u308c\u3089\u3092\u62bc\u3055\u3048\u3066\u304a\u3051\u3070\u6982\u306d\u5927\u4e08\u592b\u304b\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u3068\u308a\u3042\u3048\u305a\u4ee5\u4e0b\u306e\u3088\u3046\u306bgrep\u30b3\u30de\u30f3\u30c9\u3067\u69d8\u5b50\u3092\u3046\u304b\u304c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ grep -nH find_package CMakeLists.txt\nCMakeLists.txt:149:  find_package(Inchi REQUIRED)\nCMakeLists.txt:166:find_package(LibXml2)\nCMakeLists.txt:171:find_package(ZLIB)\nCMakeLists.txt:182:#find_package(wxWidgets COMPONENTS base core REQUIRED)\nCMakeLists.txt:183:find_package(wxWidgets COMPONENTS base core adv)\nCMakeLists.txt:340:  find_package(Boost)\nCMakeLists.txt:397:  find_package(OpenMP)\nCMakeLists.txt:452:find_package(Eigen3)\nCMakeLists.txt:457:  find_package(Eigen2) # find and setup Eigen2\nCMakeLists.txt:465:find_package(Cairo)\nCMakeLists.txt:573:# point at the build directory and call find_package(OpenBabel2)<\/code><\/pre>\n\n\n\n<pre class=\"wp-block-code\"><code>$ grep -nH pkg_check_modules CMakeLists.txt\n\uff08\u51fa\u529b\u306a\u3057\uff09<\/code><\/pre>\n\n\n\n<p>\u3069\u3046\u3084\u3089OpenBabel\u306e\u30d3\u30eb\u30c9\u306b\u5fc5\u8981\u305d\u3046\u306a\u30e9\u30a4\u30d6\u30e9\u30ea\u3092\u30ea\u30b9\u30c8\u30a2\u30c3\u30d7\u3059\u308b\u3068\u4ee5\u4e0b\u306e\u901a\u308a\u306e\u3088\u3046\u3067\u3059\u3002<\/p>\n\n\n\n<table class=\"wp-block-table aligncenter is-style-stripes\"><tbody><tr><td>\u30e9\u30a4\u30d6\u30e9\u30ea<\/td><td>\u8aac\u660e<\/td><\/tr><tr><td>Inchi<\/td><td><a href=\"https:\/\/iupac.org\/who-we-are\/divisions\/division-details\/inchi\/\">International Chemical Identifierh<\/a><\/td><\/tr><tr><td>LibXml2<\/td><td>xml\u306e\u30d1\u30fc\u30b5\u30fc<\/td><\/tr><tr><td>ZLIB<\/td><td>\u5727\u7e2e\u89e3\u51cd\u30e9\u30a4\u30d6\u30e9\u30ea<\/td><\/tr><tr><td>wxWidgets<\/td><td>GUI\u7528\u30e9\u30a4\u30d6\u30e9<\/td><\/tr><tr><td>Boost<\/td><td>C++\u306e\u30e9\u30a4\u30d6\u30e9\u30ea<\/td><\/tr><tr><td>OpenMP<\/td><td>\u30b9\u30ec\u30c3\u30c9\u4e26\u5217\u5316\u306e\u30e9\u30a4\u30d6\u30e9<\/td><\/tr><tr><td>Eigen3<\/td><td>\u7dda\u5f62\u4ee3\u6570\u30e9\u30a4\u30d6\u30e9\u30ea<\/td><\/tr><tr><td>Cairo<\/td><td>\u753b\u50cf\u63cf\u753b\u30e9\u30a4\u30d6\u30e9\u30ea<\/td><\/tr><\/tbody><\/table>\n\n\n\n<p>\u3000\u4e0a\u8a18\u306e\u30e9\u30a4\u30d6\u30e9\u30ea\u306fOpenBabel\u3092\u30d3\u30eb\u30c9\u3059\u308b\u524d\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u304a\u304f\u65b9\u304c\u7121\u96e3\u3067\u3059\u3002\u305f\u3060\u3057\u3001\u5168\u3066\u5fc5\u8981\u304b\u3069\u3046\u304b\u306f\u30d3\u30eb\u30c9\u30aa\u30d7\u30b7\u30e7\u30f3\u306b\u4f9d\u308a\u307e\u3059\u3002\u79c1\u306e\u5834\u5408\u306fGUI\u306f\u8981\u3089\u306a\u3044\u306e\u3067wxWidgets\u306f\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u307e\u305b\u3093\u3002\u3061\u306a\u307f\u306bInChI\u306fOpenBabel\u306b\u4ed8\u3044\u3066\u3044\u308b\u306e\u3067\u3001\u308f\u3056\u308f\u3056IUPAC\u306e\u30da\u30fc\u30b8\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u306a\u304f\u3066\u3082\u826f\u3044\u3067\u3059\u3002InChI\u3092\u9664\u3044\u305f\u4e0a\u8a18\u30e9\u30a4\u30d6\u30e9\u30ea\u3092\u4e00\u6c17\u306b\u30a4\u30f3\u30b9\u30fc\u30eb\u3059\u308b\u5834\u5408\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u30b3\u30de\u30f3\u30c9\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ sudo apt install libxml2-dev zlib1g-dev libwxgtk3.0-dev libboost-all-dev libomp-dev libeigen3-dev libcairo2-dev<\/code><\/pre>\n\n\n\n<h3 class=\"wp-block-heading\">\u3069\u306e\u3088\u3046\u306a\u30aa\u30d7\u30b7\u30e7\u30f3\u304c\u3042\u308b\u306e\u304b\uff1f<\/h3>\n\n\n\n<p>\u3000\u30aa\u30d7\u30b7\u30e7\u30f3\u95a2\u9023\u306b\u3064\u3044\u3066\u3082grep\u30b3\u30de\u30f3\u30c9\u3067\u3056\u3063\u304f\u308a\u8abf\u3079\u307e\u3059\u3002\u30ad\u30fc\u30ef\u30fc\u30c9\u306f\u300coption\u300d\u3067\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ grep -nH option CMakeLists.txt\nCMakeLists.txt:45:option(ENABLE_VERSIONED_FORMATS\nCMakeLists.txt:104:option(GLIBC_24_COMPATIBLE \"Build project compatible with GLIBC 2.4\" OFF)\nCMakeLists.txt:110:option(BUILD_SHARED \"enable shared build support\" ON)\nCMakeLists.txt:111:option(BUILD_MIXED \"enable linux relocatable binaries support\" OFF)\nCMakeLists.txt:112:option(WITH_STATIC_INCHI \"enable static inchi and related plugins\" OFF)\nCMakeLists.txt:113:option(WITH_STATIC_LIBXML \"enable static libxml and xml file format plugins\" OFF)\nCMakeLists.txt:145:option(WITH_INCHI   \"Build inchi support\" ON)\nCMakeLists.txt:146:option(OPENBABEL_USE_SYSTEM_INCHI\nCMakeLists.txt:196:  option(OB_USE_PREBUILT_BINARIES\nCMakeLists.txt:254:  option(ENABLE_SYMBOL_VISIBILITY\nCMakeLists.txt:354:# Note: Windows version uses different options!\nCMakeLists.txt:393:option(ENABLE_OPENMP\nCMakeLists.txt:475:  option(OPTIMIZE_NATIVE \"Optimize for native CPU architecture. Turn off if compiling for distribution\/reuse on other machines.\" OFF)\nCMakeLists.txt:490:  option(BUILD_GUI \"Build the GUI\" OFF)\nCMakeLists.txt:492:  option(BUILD_GUI \"Build the GUI\" ON)\nCMakeLists.txt:508:option(ENABLE_TESTS \"Enable unit tests\" ON)\nCMakeLists.txt:523:option(RUN_SWIG \"Generate language bindings with SWIG\" OFF)\nCMakeLists.txt:526:option(BINDINGS_ONLY \"Build bindings only\" OFF)\nCMakeLists.txt:533:option(ALL_BINDINGS \"Build all languages bindings\" OFF)\nCMakeLists.txt:536:option(PHP_BINDINGS \"Build PHP bindings\" OFF)\nCMakeLists.txt:539:option(PYTHON_BINDINGS \"Build Python bindings\" OFF)\nCMakeLists.txt:542:option(RUBY_BINDINGS \"Build Ruby bindings\" OFF)\nCMakeLists.txt:545:option(PERL_BINDINGS \"Build Perl bindings\" OFF)\nCMakeLists.txt:548:option(JAVA_BINDINGS \"Build Java bindings\" OFF)\nCMakeLists.txt:551:option(R_BINDINGS \"Build R bindings\" OFF)\nCMakeLists.txt:554:option(CSHARP_BINDINGS \"Build Csharp bindings\" OFF)\nCMakeLists.txt:569:option(MINIMAL_BUILD \"Disable full build\" OFF)<\/code><\/pre>\n\n\n\n<p>\u30e9\u30a4\u30d6\u30e9\u30ea\u306e\u5834\u5408\u3088\u308a\u5927\u5206\u9577\u3044\u3067\u3059\u306d\u300245\u884c\u76ee\u306fENABLE_VERSIONED_FORMATS\u3067\u9014\u5207\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u3088\u3046\u306a\u5834\u5408\u306f\u30a8\u30c7\u30a3\u30bf\u3067CMakeLists.txt\u3092\u958b\u3044\u306645\u884c\u76ee\u4ed8\u8fd1\u3092\u78ba\u304b\u3081\u307e\u3059<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code> 44 \n 45 option(ENABLE_VERSIONED_FORMATS\n 46   \"Enable versioning of the format plugin directory\" ON)\n 47 <\/code><\/pre>\n\n\n\n<p>\u3053\u308c\u306f\u7c21\u5358\u306b\u8a00\u3046\u3068\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\uff08sdf\u3068\u304bmol2\u3068\u304bpdb\u7b49\u306e\u3053\u3068\uff09\u306e\u30d7\u30e9\u30b0\u30a4\u30f3\u3092\u5165\u308c\u3066\u3044\u308b\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u30d0\u30fc\u30b8\u30e7\u30f3\u6bce\u306b\u308f\u3051\u307e\u3059\u304b\uff1f\u3068\u3044\u3046\u3053\u3068\u3067\u3059\u3002\u901a\u5e38\u308f\u3051\u308b\u306e\u3067ON\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u3088\u3046\u306a\u611f\u3058\u3067\u305d\u306e\u30aa\u30d7\u30b7\u30e7\u30f3\u304c\u3069\u306e\u3088\u3046\u306a\u3082\u306e\u304b\u3084\u30c7\u30d5\u30a9\u30eb\u30c8\u5024\u3092\u78ba\u8a8d\u3057\u307e\u3059\u3002\u30aa\u30d7\u30b7\u30e7\u30f3\u306e\u6307\u5b9a\u306f\u30d3\u30eb\u30c9\u3059\u308b\u3068\u304d\u306ecmake\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3059\u308b\u6642\u306b\u8a18\u8ff0\u3057\u307e\u3059\u3002\u3042\u305f\u308a\u307e\u3048\u3067\u3059\u3051\u3069\u3001\u8a18\u8ff0\u3059\u3079\u304d\u306f\u30c7\u30d5\u30a9\u30eb\u30c8\u3068\u7570\u306a\u308b\u5834\u5408\u306e\u307f\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u4ee5\u4e0b\u306f\u30aa\u30d7\u30b7\u30e7\u30f3\u306b\u3064\u3044\u3066\u307e\u3068\u3081\u305f\u8868\u3067\u3059\u3002\u4eca\u56de\u30c7\u30d5\u30a9\u30eb\u30c8\u3068\u7570\u306a\u308b\u306e\u306fOpenMP\u3067\u4e26\u5217\u5316\u3059\u308b\u304b\u3069\u3046\u304b?\u3068GUI\u3092\u5229\u7528\u3059\u308b\u304b\u3069\u3046\u304b\uff1f\u3068\u3044\u30462\u500b\u306e\u30aa\u30d7\u30b7\u30e7\u30f3\u3067\u3059\u3002OpenMP\u3067\u306e\u4e26\u5217\u5316\u306f\u529b\u5834\u306e\u8a08\u7b97\u90e8\u5206\u306e\u307f\u3067\u3059\u3002\u4ee5\u524d\u8a00\u53ca\u3057\u307e\u3057\u305f\u304cOpenBabel\u306f\u30b9\u30ec\u30c3\u30c9\u30bb\u30fc\u30d5\u3067\u306f\u7121\u3044\u306e\u3067\u3001\u4e26\u5217\u5316\u3067\u304d\u308b\u306e\u306f\u3054\u304f\u4e00\u90e8\u3067\u3059\u3002\uff08Git\u306e\u30ed\u30b0\u3092\u898b\u3066\u3044\u308b\u3068\u30b9\u30ec\u30c3\u30c9\u30bb\u30fc\u30d5\u306b\u3057\u3088\u3046\u3068\u52aa\u529b\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u4f3a\u3048\u307e\u3059\u3002\u6b21\u671f\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u975e\u5e38\u306b\u671f\u5f85\u3057\u3066\u3044\u307e\u3059\u3002\uff09\u3042\u3068\u3001GUI\u306f\u8981\u3089\u306a\u3044\u3067\u3059\u3002OpenBabel\u306f\u30b3\u30de\u30f3\u30c9\u3067\u6271\u3046\u65b9\u304c\u305a\u3063\u3068\u4f7f\u3044\u3084\u3059\u3044\u3067\u3059\u304b\u3089\u306d\u3002<\/p>\n\n\n\n<table class=\"wp-block-table aligncenter is-style-stripes\"><tbody><tr><td>\u30aa\u30d7\u30b7\u30e7\u30f3<\/td><td>\u5099\u8003<br><\/td><td>\u30c7\u30d5\u30a9\u30eb\u30c8<\/td><td>\u4eca\u56de\u306e\u8a2d\u5b9a<\/td><\/tr><tr><td>ENABLE_VERSIONED_FORMATS<\/td><td><\/td><td>ON<\/td><td>ON<\/td><\/tr><tr><td>GLIBC_24_COMPATIBLE<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>BUILD_SHARED<\/td><td><\/td><td>ON<\/td><td>ON<\/td><\/tr><tr><td>BUILD_MIXED<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>WITH_STATIC_INCHI<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>WITH_STATIC_LIBXML<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>WITH_INCHI<\/td><td><\/td><td>ON<\/td><td>ON<\/td><\/tr><tr><td>OPENBABEL_USE_SYSTEM_INCHI<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>OB_USE_PREBUILT_BINARIES<\/td><td>windows\u7528<\/td><td>ON<\/td><td>Either<\/td><\/tr><tr><td>ENABLE_SYMBOL_VISIBILITY<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>ENABLE_OPENMP<\/td><td><\/td><td>OFF<\/td><td><strong>ON<\/strong><\/td><\/tr><tr><td>OPTIMIZE_NATIVE<\/td><td>windows\u7528<\/td><td>OFF<\/td><td>Either<\/td><\/tr><tr><td>BUILD_GUI<\/td><td><\/td><td>ON<\/td><td><strong>OFF<\/strong><\/td><\/tr><tr><td>ENABLE_TESTS<\/td><td><\/td><td>ON<\/td><td>ON<\/td><\/tr><tr><td>RUN_SWIG<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>BINDINGS_ONLY<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>ALL_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>PHP_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>PYTHON_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>RUBY_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>PERL_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>JAVA_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>R_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>CSHARP_BINDINGS<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><tr><td>MINIMAL_BUILD<\/td><td><\/td><td>OFF<\/td><td>OFF<\/td><\/tr><\/tbody><\/table>\n\n\n\n<h3 class=\"wp-block-heading\">\u3084\u3063\u3068\u78ba\u8a8d\u7d42\u4e86<\/h3>\n\n\n\n<p>\u3000\u6700\u5f8c\u306b\u30aa\u30d7\u30b7\u30e7\u30f3\u306e\u78ba\u8a8d\u3092grep\u4f7f\u3063\u305f\u308a\u30a8\u30c7\u30a3\u30bf\u3092\u4f7f\u3063\u305f\u308a\u3068\u539f\u59cb\u7684\u306a\u65b9\u6cd5\u3067\u78ba\u8a8d\u3057\u307e\u3057\u305f\u304c\u3001\u5b9f\u306fccmake\u3068\u3044\u3046\u4fbf\u5229\u306a\u30b3\u30de\u30f3\u30c9\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u308c\u3092\u5229\u7528\u3059\u308c\u3070\u30aa\u30d7\u30b7\u30e7\u30f3\u3092\u8d85\u7c21\u5358\u306b\u78ba\u8a8d\u30fb\u5909\u66f4\u304c\u53ef\u80fd\u3067\u3059\u3002\u305f\u3060\u3001\u539f\u59cb\u7684\u306a\u65b9\u6cd5\u306b\u610f\u5473\u304c\u7121\u3044\u308f\u3051\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u4f8b\u3048\u3070MINIMAL_BUILD\u3068\u3044\u3046\u30aa\u30d7\u30b7\u30e7\u30f3\u306a\u3093\u304b\u306fON\u306b\u3057\u305f\u3068\u3057\u3066\u3001\u3069\u3093\u306aMINIMAL\u304b\u306fccmake\u3067\u306f\u308f\u304b\u308a\u307e\u305b\u3093\u3002CMakeLists.txt\u3092\u30a8\u30c7\u30a3\u30bf\u3067\u958b\u304f\u3068\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8a18\u8ff0\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>567 \n568 # A minimal build with just two formats (SMI, SDF) useful for developers\n569 option(MINIMAL_BUILD \"Disable full build\" OFF)\n570 <\/code><\/pre>\n\n\n\n<p>CMake\u306e\u30b3\u30e1\u30f3\u30c8\u884c\u3068\u3057\u3066SD\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u3068SMILES\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u306e2\u3064\u3060\u3051\u306b\u5bfe\u5fdc\u3057\u305f\u30d3\u30eb\u30c9\u3092\u3057\u307e\u3059\u3068\u3044\u3046\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002\u3055\u3059\u304c\u306b\u30b3\u30e1\u30f3\u30c8\u884c\u307e\u3067\u306fccmake\u3067\u306f\u8868\u793a\u3057\u3066\u304f\u308c\u307e\u305b\u3093\u3088\u306d\u3002\u3067\u3082\u3053\u306e\u8a18\u8ff0\u306f\u9593\u9055\u3044\u3067\u3059\uff08\u7b11\uff09\u3002src\/formats\u306e\u4e0b\u306eCMakeLists.txt\u3092\u898b\u308b\u3068\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8a18\u8ff0\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>  2 set(formats_common\n  3   smilesformat\n  4   mdlformat\n  5   mol2format\n  6   pdbformat\n  7  )<\/code><\/pre>\n\n\n\n<pre class=\"wp-block-code\"><code>231 if(MINIMAL_BUILD)\n232   set(formats\n233     ${formats_common}\n234   )\n235 else(MINIMAL_BUILD)<\/code><\/pre>\n\n\n\n<p>MINIMAL_BUILD\u304cON\u306e\u3068\u304d\u306f\u3001formats_common\u306b\u30bb\u30c3\u30c8\u3057\u305f\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u306e\u307f\u304c\u6709\u52b9\u306b\u306a\u308b\u3068\u3044\u3046\u3053\u3068\u3067\u3059\u3002\u3088\u304f\u898b\u308b\u3068formats_common\u306b\u306fsdf\u3084smiles\u4ee5\u5916\u306b\u3082mol2\u3068pdb\u3082\u542b\u307e\u308c\u3066\u3044\u307e\u3059\u3002SDF\u3068SMI\u3060\u3051\u3067\u306f\u7121\u3044\u306e\u3067\u3059\u3002\u3053\u306e\u3088\u3046\u306b\u30aa\u30fc\u30d7\u30bd\u30fc\u30b9\u3092\u5229\u7528\u3059\u308b\u5834\u5408\u306f\u6ce5\u81ed\u304f\u78ba\u304b\u3081\u308b\u5fc5\u8981\u3082\u305f\u307e\u306b\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30d3\u30eb\u30c9\u958b\u59cb<\/h2>\n\n\n\n<p>\u3000\u6700\u5f8c\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5148\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u6c7a\u3081\u307e\u3059\u3002\u30c7\u30d5\u30a9\u30eb\u30c8\u306f\/usr\/local\u306e\u4e0b\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u307e\u3059\u3002\u4eca\u56de\u306e\u5834\u5408\u306f\u30db\u30fc\u30e0\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306bapp\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u4f5c\u6210\u3057\u3066\u305d\u3053\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u3053\u3068\u306b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u3068\u308a\u3042\u3048\u305a\u300cbuild\u300d\u3068\u3044\u3046\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092\u4f5c\u6210\u3057\u3066\u3001\u305d\u3053\u306b\u79fb\u52d5\u3057\u307e\u3059\u3002\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u540d\u306fbuild\u3067\u306a\u304f\u3066\u3082\u3044\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ mkdir build\n$ cd build<\/code><\/pre>\n\n\n\n<p>\u3000\u305d\u3057\u3066\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3067cmake\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002\u30aa\u30d7\u30b7\u30e7\u30f3\u306e\u6307\u5b9a\u306f\u300c-D\u5909\u6570\u540d=\u5024\u300d\u3067\u6307\u5b9a\u3057\u307e\u3059\u3002\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5148\u306fCMAKE_INSTALL_PREFIX\u3068\u3044\u3046\u5909\u6570\u3092\u8a2d\u5b9a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ cmake -DCMAKE_INSTALL_PREFIX=${HOME}\/app -DENABLE_OPENMP=ON -DBUILD_GUI=OFF .. <\/code><\/pre>\n\n\n\n<p>\u3000\u6b21\u306bmake\u3057\u307e\u3059\u3002-j\u30aa\u30d7\u30b7\u30e7\u30f3\u3067\u4e26\u5217\u6570\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u4eca\u56de\u306f4\u4e26\u5217\u3067\u30b3\u30f3\u30d1\u30a4\u30eb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ make -j 4<\/code><\/pre>\n\n\n\n<p>\u3000\u3044\u3088\u3044\u3088\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3067\u3059\u3002root\u6a29\u9650\u304c\u5fc5\u8981\u306a\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308b\u5834\u5408\u306froot\u306b\u306a\u3063\u3066\u304b\u3089\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ make install<\/code><\/pre>\n\n\n\n<p>\u3000\u74b0\u5883\u8a2d\u5b9a\u306b\u3064\u3044\u3066\u306f\u4ee5\u4e0b\u306e2\u884c\u3092~\/.bashrc\u306b\u8a18\u8ff0\u3057\u307e\u3059\u3002\u8a18\u8ff0\u3057\u305f\u3089source\u3059\u308b\u304b\u3001\u4e00\u65e6exit\u3057\u3066\u518d\u30ed\u30b0\u30a4\u30f3\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>export PATH=${HOME}\/app\/bin:${PATH}\nexport LD_LIBRARY_PATH=${HOME}\/app\/lib:$LD_LIBRARY_PATH<\/code><\/pre>\n\n\n\n<h2 class=\"wp-block-heading\">\u52d5\u4f5c\u78ba\u8a8d<\/h2>\n\n\n\n<p>\u3000\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3067\u52d5\u4f5c\u78ba\u8a8d\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002\u65e5\u4ed8\u90e8\u5206\u306f\u7570\u306a\u308b\u3067\u3057\u3087\u3046\u304c\u3001\u30d0\u30fc\u30b8\u30e7\u30f3\u304c\u8868\u793a\u3055\u308c\u308c\u3070OK\u3067\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ obabel -V\nOpen Babel 2.4.1 -- Jan 11 2019 -- 10:50:21<\/code><\/pre>\n\n\n\n<p>\u3000\u6700\u5f8c\u306bOpenBabel\u3067\u79c1\u306e\u304a\u6c17\u306b\u5165\u308a\u306e\u6a5f\u80fd\u3092\u4e00\u3064\u7d39\u4ecb\u3057\u307e\u3057\u3087\u3046\u3002\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5165\u529b\u3057\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002\u51fa\u529b\u306f\u4e0b\u306e\u56f3\u306e\u69d8\u306b\u8868\u793a\u3055\u308c\u307e\u3059\u3002\u3061\u306a\u307f\u306b\u3053\u306eSMILES\u306f\u30a2\u30b9\u30d4\u30ea\u30f3\u3067\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ obabel -:'CC(=O)Oc1ccccc1C(=O)O' -oascii<\/code><\/pre>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter is-resized\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/aspirin_ascii.png\" alt=\"\" class=\"wp-image-667\" width=\"410\" height=\"565\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/aspirin_ascii.png 715w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/aspirin_ascii-218x300.png 218w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/aspirin_ascii-600x827.png 600w\" sizes=\"auto, (max-width: 410px) 100vw, 410px\" \/><figcaption>obabel\u30b3\u30de\u30f3\u30c9\u306e\u51fa\u529b<\/figcaption><\/figure><\/div>\n\n\n\n<p>\u3000\u306a\u3093\u3068\u69cb\u9020\u5f0f\u304c\u30a2\u30b9\u30ad\u30fc\u30a2\u30fc\u30c8\u3067\u51fa\u529b\u3055\u308c\u308b\u306e\u3067\u3059\u3002\u666e\u6bb5\u30b3\u30de\u30f3\u30c9\u753b\u9762\u3070\u304b\u308a\u3067\u4ed5\u4e8b\u3059\u308b\u306e\u3067\u3001\u3044\u3061\u3044\u3061GUI\u3067\u69cb\u9020\u3092\u78ba\u8a8d\u3059\u308b\u306e\u304c\u9762\u5012\u306a\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u3002\u305d\u3093\u306a\u6642\u3053\u306e\u6a5f\u80fd\u3092\u4f7f\u3048\u3070\u69cb\u9020\u306e\u5927\u4f53\u306e\u69d8\u5b50\u304c\u5206\u304b\u308a\u307e\u3059\u3002\u30a2\u30b9\u30ad\u30fc\u30a2\u30fc\u30c8\u306a\u306e\u3067\u5927\u4f53\u3057\u304b\u5206\u304b\u308a\u307e\u305b\u3093\u3051\u3069\u3001\u305d\u308c\u3067\u3082\u4fbf\u5229\u3067\u3059\u3002\u3057\u304b\u3057\u3001\u4f5c\u8005\u306f\u4e00\u4f53\u4f55\u3092\u601d\u3063\u3066\u3053\u3093\u306a\u6a5f\u80fd\u3092\u5b9f\u88c5\u3057\u305f\u306e\u3067\u3057\u3087\u3046\u306d\u3002\u304a\u305d\u3089\u304f\u4f5c\u8005\u3082\u3044\u3061\u3044\u3061GUI\u3092\u4f7f\u3046\u306e\u304c\u9762\u5012\u306b\u611f\u3058\u308b\u65b9\u306a\u306e\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u306f\u3058\u3081\u306b \u3000\u4eca\u56de\u306fLinux\u3067\u306eOpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002RDKit\u3068\u3069\u3061\u3089\u306b\u3057\u3088\u3046\u304b\u8ff7\u3044\u307e\u3057\u305f\u304c\u3001\u79c1\u306fOpenBabel\u306e\u65b9\u3092\u826f\u304f\u5229\u7528\u3057\u3066\u3044\u308b\u306e\u3067\u3053\u3061\u3089\u306b\u3057\u307e\u3057\u305f\u3002\u5bfe\u8c61\u3068\u3059\u308bLinux\u306e\u30c7\u30a3\u30b9\u30c8&#8230;<\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[32,15],"tags":[82],"class_list":["post-575","post","type-post","status-publish","format-standard","hentry","category-openbabel","category-15","tag-openbabel-installation"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ 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\u3000\u4eca\u56de\u306fLinux\u3067\u306eOpenBabel\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002RDKit\u3068\u3069\u3061\u3089\u306b\u3057\u3088\u3046\u304b\u8ff7\u3044\u307e\u3057\u305f\u304c\u3001\u79c1\u306fOpenBabel\u306e\u65b9\u3092\u826f\u304f\u5229\u7528\u3057\u3066\u3044\u308b\u306e\u3067\u3053\u3061\u3089\u306b\u3057\u307e\u3057\u305f\u3002\u5bfe\u8c61\u3068\u3059\u308bLinux\u306e\u30c7\u30a3\u30b9\u30c8...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.insilico.jp\/blog\/2019\/07\/01\/install_openbabel\/\" \/>\n<meta property=\"og:site_name\" content=\"In Silico \u5275\u85ac\" \/>\n<meta property=\"article:published_time\" content=\"2019-07-01T06:43:06+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2022-06-29T07:26:13+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/aspirin_ascii.png\" \/>\n<meta name=\"author\" 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