{"id":1526,"date":"2021-11-14T20:03:24","date_gmt":"2021-11-14T11:03:24","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=1526"},"modified":"2022-02-22T14:31:34","modified_gmt":"2022-02-22T05:31:34","slug":"partial_conformation_search","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2021\/11\/14\/partial_conformation_search\/","title":{"rendered":"\u6bcd\u6838\u69cb\u9020\u3092\u56fa\u5b9a\u3057\u3066\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1"},"content":{"rendered":"\n

\u4eca\u56de\u306e\u30d6\u30ed\u30b0\u3082OpenBabel\u306e\u5206\u5b50\u529b\u5834\u306e\u8a71\u984c\u3067\u3059\u3002\u6bcd\u6838\u69cb\u9020\u306a\u3069\u3001\u5316\u5408\u7269\u5206\u5b50\u306e\u4e00\u90e8\u3092\u56fa\u5b9a\u3057\u3066\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u3092\u3084\u3063\u3066\u307f\u3088\u3046\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\u306f\u3058\u3081\u306b<\/h2>\n\n\n\n

\u524d\u306e\u30d6\u30ed\u30b0<\/a>\u3067\u306fOpenBabel\u306e\u5206\u5b50\u529b\u5834\u306eAPI\u3092\u5229\u7528\u3057\u3066\u4f4e\u5206\u5b50\u5316\u5408\u7269\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u3092\u7d39\u4ecb\u3057\u307e\u3057\u305f\u3002\u4eca\u56de\u306f\u305d\u308c\u3092\u5c11\u3057\u5fdc\u7528\u3092\u52a0\u3048\u3066\u3001\u6bcd\u6838\u69cb\u9020\u3092\u56fa\u5b9a\u3057\u3066\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u3059\u308b\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\u3053\u306e\u8a71\u306e\u30dd\u30a4\u30f3\u30c8\u306f\u62d8\u675f\u6761\u4ef6\u306e\u5165\u308c\u65b9\u3067\u3001\u3069\u306e\u3088\u3046\u306b\u30d7\u30ed\u30b0\u30e9\u30e0\u3055\u308c\u308b\u304b\u3092\u89e3\u8aac\u3057\u307e\u3059\u3002\u601d\u3063\u305f\u3088\u308a\u3082\u7c21\u5358\u306b\u3067\u304d\u307e\u3059\u306e\u3067\u3001\u305c\u3072\u6700\u5f8c\u307e\u3067\u8aad\u3093\u3067\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n

\u6bcd\u6838\u56fa\u5b9a\u3057\u3066\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u3059\u308b\u76ee\u7684\u3068\u3057\u3066\u306f\u3001\u5316\u5408\u7269\u306e\u5074\u9396\u90e8\u5206\u3092\u30c7\u30b6\u30a4\u30f3\u3057\u3066\u7d50\u6676\u69cb\u9020\u306e\u6bcd\u6838\u90e8\u5206\u3092\u91cd\u306d\u3066\u307f\u305f\u3068\u304d\u306b\u3001\u6a19\u7684\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u30dd\u30b1\u30c3\u30c8\u306b\u7121\u7406\u306a\u304f\u5d4c\u308b\u304b\u3069\u3046\u304b\u3068\u3044\u3046\u3053\u3068\u304c\u6319\u3052\u3089\u308c\u308b\u3068\u601d\u3044\u307e\u3059\u3002\u3053\u308c\u3092\u5b9f\u73fe\u3059\u308b\u306b\u306f\u30d7\u30ed\u30b0\u30e9\u30e0\u306a\u3093\u305e\u7d44\u307e\u306a\u304f\u3066\u3082\u3001\u62d8\u675f\u6761\u4ef6\u4ed8\u3051\u3066\u30c9\u30c3\u30ad\u30f3\u30b0\u3059\u308c\u3070\u826f\u3044\u3060\u3051\u306a\u3093\u3060\u3051\u3069\u3001\u62d8\u675f\u6761\u4ef6\u306e\u5165\u308c\u65b9\u304c\u9762\u5012\u3060\u3063\u305f\u308a\u3001\u305d\u3082\u305d\u3082\u62d8\u675f\u6761\u4ef6\u3092\u30b5\u30dd\u30fc\u30c8\u3057\u3066\u3044\u306a\u3044\u30c9\u30c3\u30ad\u30f3\u30b0\u30c4\u30fc\u30eb\uff08autodock vina\u306a\u3069\uff09\u304c\u3042\u308b\u306e\u3067\u5168\u304f\u7121\u610f\u5473\u3067\u3082\u306a\u3044\u304b\u3068\u601d\u3063\u3066\u307e\u3059\u3002<\/p>\n\n\n\n

\u8a08\u7b97\u5bfe\u8c61\u306a\u3069<\/h2>\n\n\n\n

\u8a08\u7b97\u5bfe\u8c61\u3082\u524d\u56de\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u304b\u3089\u5f15\u304d\u7d9a\u304d\u30c9\u30cd\u30da\u30b8\u30eb\u3068\u3057\u307e\u3059\u3002\u69cb\u9020\u5f0f\u306f\u4e0b\u56f3\u306e\u901a\u308a\u3067\u3059\u3002\u6bcd\u6838\u69cb\u9020\u306f\u4e0b\u56f3\u306e\u9752\u3044\u90e8\u5206\u306e\u30a4\u30f3\u30c0\u30ce\u30f3\u3092\u6307\u5b9a\u3059\u308b\u3053\u3068\u3068\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u30c9\u30cd\u30da\u30b8\u30eb\u306e\u69cb\u9020\u5f0f<\/figcaption><\/figure><\/div>\n\n\n\n

\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u4ed5\u69d8\u3068\u3057\u3066\u306f\u3001\u5074\u9396\u90e8\u5206\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u309210\u500b\u767a\u751f\u3055\u305b\u3066\u3001SD\u30d5\u30a1\u30a4\u30eb\u3068\u3057\u3066\u51fa\u529b\u3059\u308b\u3082\u306e\u3068\u3057\u307e\u3059\u3002\u3053\u306e\u3068\u304d\u3001SD\u30d5\u30a1\u30a4\u30eb\u306e\u30d7\u30ed\u30d1\u30c6\u30a3\u3068\u3057\u3066\u529b\u5834\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5024\u3092\u8a18\u8ff0\u3057\u307e\u3059\u3002\u4e0a\u8a18\u306e\u3088\u3046\u306a\u6a5f\u80fd\u3092\u6301\u3063\u305fC++\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u306a\u308b\u3079\u304f\u7c21\u6f54\u306b\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\u30d7\u30ed\u30b0\u30e9\u30e0\u89e3\u8aac<\/h2>\n\n\n\n

\u4eca\u56de\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3068\u30c7\u30fc\u30bf\u3092\u307e\u3068\u3081\u305fZIP\u30d5\u30a1\u30a4\u30eb\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3066\u304f\u3060\u3055\u3044\u3002\u5c11\u3057\u9577\u3044\u3067\u3059\u304c\u3001C++\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u30b3\u30fc\u30c9\u3092\u4ee5\u4e0b\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

PartialConformationSearch<\/a>\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9<\/a><\/div>\n\n\n\n
  1 #include <fstream>\n  2 #include <iostream>\n  3 #include <string>\n  4 #include <memory>\n  5 \n  6 #include <openbabel\/mol.h>\n  7 #include <openbabel\/obconversion.h>\n  8 #include <openbabel\/forcefield.h>\n  9 #include <openbabel\/parsmart.h>\n 10 #include <openbabel\/generic.h>\n 11 \n 12 using namespace std;\n 13 using namespace OpenBabel;\n 14 \n 15 int main(int argc, char* argv[]) {\n 16   \/\/ \u529b\u5834\u306e\u8a2d\u5b9a\n 17   string ff = \"MMFF94\";\n 18   OBForceField* pFF = OBForceField::FindForceField(ff);\n 19   if (!pFF) {\n 20     cerr << \"\u6307\u5b9a\u306e\u529b\u5834\u304c\u898b\u3064\u304b\u308a\u307e\u305b\u3093\u3067\u3057\u305f\" << endl;\n 21     return -1;\n 22   }\n 23   pFF->SetLogFile(&cout);\n 24   pFF->SetLogLevel(OBFF_LOGLVL_NONE);\n 25 \n 26   \/\/ \u30d5\u30a1\u30a4\u30eb\u30aa\u30fc\u30d7\u30f3\n 27   ifstream ifs(\"Donepezil.sdf\");\n 28   if (ifs.fail()) {\n 29     cerr << \"\u30d5\u30a1\u30a4\u30eb\u304c\u898b\u3064\u304b\u308a\u307e\u305b\u3093\u3067\u3057\u305f\" << endl;\n 30     return -1;\n 31   }\n 32 \n 33   \/\/ \u53c2\u7167\u5206\u5b50\u306e\u8aad\u307f\u8fbc\u307f\n 34   OBConversion conv;\n 35   conv.SetInAndOutFormats(\"SDF\", \"SDF\");\n 36   OBMol mol;\n 37   conv.Read(&mol, &ifs);\n 38   ifs.close();\n 39 \n 40   mol.DeleteHydrogens();  \/\/ \u6c34\u7d20\u3092\u5916\u3059\n 41 \n 42   OBSmartsPattern smp;\n 43   smp.Init(\"O=C1CCc2c1cccc2\");\n 44   smp.Match(mol);\n 45   vector<vector<int> > mlist = smp.GetUMapList();\n 46 \n 47   \/\/ \u62d8\u675f\u539f\u5b50\u306e\u8a2d\u5b9a\n 48   OBFFConstraints constraints;\n 49   for (int i = 0; i < mlist[0].size(); i++) {\n 50     constraints.AddAtomConstraint(mlist[0][i]);\n 51   }\n 52 \n 53   \/\/ \u5206\u5b50\u3092\u30bb\u30c3\u30c8\u30a2\u30c3\u30d7\uff08\u90e8\u5206\u96fb\u8377\u306a\u3069\u306e\u8a08\u7b97\uff09\n 54   if (!pFF->Setup(mol, constraints)) {\n 55     cerr << \"\u5206\u5b50\u306e\u8a2d\u5b9a\u306b\u5931\u6557\u3057\u307e\u3057\u305f\" << endl;\n 56     return -1;\n 57   }\n 58 \n 59   pFF->RandomRotorSearch(10, 0);\n 60   pFF->GetConformers(mol);\n 61 \n 62   mol.AddHydrogens();\n 63 \n 64   char s[99];\n 65   ofstream ofs(\"out.sdf\");\n 66   for (int i = 0; i < mol.NumConformers(); i++) {\n 67     mol.SetConformer(i);\n 68     if (!pFF->Setup(mol, constraints)) {\n 69       cerr << \"\u5206\u5b50\u306e\u8a2d\u5b9a\u306b\u5931\u6557\u3057\u307e\u3057\u305f\" << endl;\n 70       return -1;\n 71     }\n 72     pFF->ConjugateGradients(5000);\n 73     pFF->GetCoordinates(mol);\n 74     sprintf(s, \"%f\", pFF->Energy());\n 75     string Unit = pFF->GetUnit();\n 76     auto pd = new OBPairData;\n 77     pd->SetAttribute(\"Energy\");\n 78     pd->SetValue(s);\n 79     mol.SetData(pd);\n 80     conv.Write(&mol, &ofs);\n 81     mol.DeleteData(pd);\n 82   }\n 83   ofs.close();\n 84 \n 85   return 0;\n 86 }<\/code><\/pre>\n\n\n\n
\u305d\u308c\u3067\u306f\u89e3\u8aac\u3057\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u30021\uff5e39\u884c\u76ee\u307e\u3067\u306f\u524d\u56de\u3068\u307b\u3068\u3093\u3069\u540c\u3058\u3067\u3059\u3002\u30ed\u30b0\u306e\u51fa\u529b\u3092\u7121\u52b9\u5316\u3057\u305f\u7a0b\u5ea6\u306e\u5909\u5316\u3057\u304b\u3042\u308a\u307e\u305b\u3093\u3002\u305d\u3057\u306640\u884c\u76ee\u3067\u308f\u3056\u308f\u3056\u6c34\u7d20\u3092\u524a\u9664\u3057\u3066\u3044\u307e\u3059\u3002\u6c34\u7d20\u3092\u524a\u9664\u3057\u3066\u304a\u304b\u306a\u3044\u3068OpenBabel\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u304c\u6b63\u5e38\u306b\u52d5\u4f5c\u3057\u306a\u3044\u306e\u3067\u3001\u3053\u306e\u3088\u3046\u306a\u51e6\u7406\u3092\u5165\u308c\u3066\u3044\u307e\u3059\u3002\u30bd\u30fc\u30b9\u3092\u898b\u3066\u3082\u7406\u7531\u306f\u826f\u304f\u308f\u304b\u3089\u306a\u304b\u3063\u305f\u3067\u3059\u3002\u307e\u3042OpenBabel\u306e\u4ed5\u69d8\u3068\u3044\u3046\u3053\u3068\u3067\u8ae6\u3081\u307e\u3057\u3087\u3046\uff08\u7b11\uff09\u3002<\/p>\n\n\n\n
\u6b21\u306b42\uff5e45\u884c\u76ee\u3067\u306f\u6bcd\u6838\u69cb\u9020\u3067\u90e8\u5206\u69cb\u9020\u691c\u7d22\u3057\u3066\u30de\u30c3\u30c1\u30f3\u30b0\u3057\u3066\u3044\u307e\u3059\u300243\u884c\u76ee\u306eSMILES(SMARTS)\u3067\u6bcd\u6838\u69cb\u9020\u3092\u5177\u4f53\u7684\u306b\u6307\u5b9a\u3057\u3066\u3044\u307e\u3059\u3002\u305d\u3057\u3066\u4eca\u56de\u306e\u30c6\u30fc\u30de\u3067\u3042\u308b\u62d8\u675f\u6761\u4ef6\u306f47\uff5e51\u884c\u76ee\u3067\u8a2d\u5b9a\u3057\u3066\u3044\u307e\u3059\u3002\u6bcd\u6838\u69cb\u9020\u4e2d\u306e\u539f\u5b50\u306e\u307f\u3092\u62d8\u675f\u3059\u308b\u305f\u3081\u306b\u90e8\u5206\u69cb\u9020\u691c\u7d22\u3057\u3066\u30de\u30c3\u30c1\u30f3\u30b0\u3057\u305f\u308f\u3051\u3067\u3059\u300254\u884c\u76ee\u306eSetup\u3067OBFFConstraints\u306e\u30a4\u30f3\u30b9\u30bf\u30f3\u30b9\u3067\u3042\u308bconstraints\u3092\u6307\u5b9a\u3057\u3066\u3001\u62d8\u675f\u6761\u4ef6\u3092\u6709\u52b9\u5316\u3057\u307e\u3059\u3002\u6b21\u306b59\u884c\u76ee\u3067\u30e9\u30f3\u30c0\u30e0\u306b\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u3092\u767a\u751f\u3055\u305b\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u4f8b\u3067\u306f10\u500b\u767a\u751f\u3055\u305b\u308b\u8a2d\u5b9a\u3067\u3059\u3002\u3053\u306e\u6642\u70b9\u3067\u767a\u751f\u3055\u305b\u305f\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u306f\u30a8\u30cd\u30eb\u30ae\u30fc\u7684\u306b\u7121\u7406\u306e\u3042\u308b\u69cb\u9020\u3082\u542b\u307e\u308c\u307e\u3059\u306e\u3067\u3001\u5f8c\u307b\u3069\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5c0f\u5316\u3092\u884c\u3044\u307e\u3059\u3002\u305d\u3057\u306662\u884c\u76ee\u3067\u4e00\u5ea6\u524a\u9664\u3057\u305f\u6c34\u7d20\u3092\u518d\u3073\u4ed8\u52a0\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n
\u6700\u5f8c\u306b66\uff5e82\u884c\u76ee\u306e\u30eb\u30fc\u30d7\u5185\u306b\u3064\u3044\u3066\u306e\u89e3\u8aac\u3067\u3059\u300267\u884c\u76ee\u3067SetConformer\u30e1\u30bd\u30c3\u30c9\u3092\u547c\u3093\u3067\u3001mol\u306bi\u756a\u76ee\u306e\u30b3\u30f3\u30db\u30de\u30fc\u3092\u30bb\u30c3\u30c8\u3057\u3066\u3044\u307e\u3059\u300268\u884c\u76ee\u3067\u518d\u3073\u5206\u5b50\u529b\u5834\u306e\u62d8\u675f\u6761\u4ef6\u8fbc\u307f\u306e\u30bb\u30c3\u30c8\u30a2\u30c3\u30d7\u3092\u3057\u3066\u300172\u884c\u76ee\u3067\u5171\u5f79\u52fe\u914d\u6cd5\u306b\u3088\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u6975\u5c0f\u5316\u3092\u5b9f\u884c\u3057\u3066\u3044\u307e\u3059\u300274\uff5e81\u884c\u76ee\u3067\u30b3\u30f3\u30db\u30de\u30fc\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5024\u3092SD\u30d5\u30a1\u30a4\u30eb\u306e\u30d7\u30ed\u30d1\u30c6\u30a3\u3068\u3057\u3066\u8a2d\u5b9a\u3057\u3066\u300180\u884c\u76ee\u3067\u30d5\u30a1\u30a4\u30eb\u306b\u51fa\u529b\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n
\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3067\u306f\u5358\u7d14\u306b\u539f\u5b50\u306e\u4f4d\u7f6e\u3092\u56fa\u5b9a\u3059\u308b\u62d8\u675f\u6761\u4ef6\u3067\u3059\u304c\u3001\u8a2d\u5b9a\u3067\u304d\u308b\u6761\u4ef6\u306b\u306f\u5e7e\u3064\u304b\u7a2e\u985e\u304c\u3042\u308a\u307e\u3059\u3002\u4ee5\u4e0b\u306e\u8868\u306b\u62d8\u675f\u6761\u4ef6\u306b\u95a2\u308f\u308b\u30e1\u30bd\u30c3\u30c9\u3092API\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u304b\u3089\u629c\u7c8b\u3057\u3066\u307e\u3068\u3081\u307e\u3057\u305f\u3002<\/p>\n\n\n\n
\u30e1\u30bd\u30c3\u30c9\u540d<\/th>\u8aac\u660e<\/th><\/tr><\/thead>
SetFactor<\/td>\u62d8\u675f\u529b\u306e\u5f37\u3055\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002<\/td><\/tr>
AddIgnore<\/td>\u30a8\u30cd\u30eb\u30ae\u30fc\u3078\u306e\u5bc4\u4e0e\u3092\u7121\u8996\u3057\u307e\u3059\u3002<\/td><\/tr>
AddAtomConstraint<\/td>\u539f\u5b50\u4f4d\u7f6e\u3092\u56fa\u5b9a\u3057\u307e\u3059\u3002<\/td><\/tr>
AddAtomXConstraint<\/td>\u539f\u5b50\u306eX\u5ea7\u6a19\u3092\u56fa\u5b9a\u3057\u307e\u3059\u3002<\/td><\/tr>
AddAtomYConstraint<\/td>\u539f\u5b50\u306eY\u5ea7\u6a19\u3092\u56fa\u5b9a\u3057\u307e\u3059\u3002<\/td><\/tr>
AddAtomZConstraint<\/td>\u539f\u5b50\u306eZ\u5ea7\u6a19\u3092\u56fa\u5b9a\u3057\u307e\u3059\u3002<\/td><\/tr>
AddDistanceConstraint<\/td>2\u539f\u5b50\u9593\u8ddd\u96e2\u3092\u62d8\u675f\u3057\u307e\u3059\u3002<\/td><\/tr>
AddAngleConstraint<\/td>3\u539f\u5b50\u9593\u306e\u89d2\u5ea6\u3092\u62d8\u675f\u3057\u307e\u3059\u3002<\/td><\/tr>
AddTorsionConstraint<\/td>4\u539f\u5b50\u9593\u306e\u306d\u3058\u308c\u89d2\u3092\u62d8\u675f\u3057\u307e\u3059\u3002<\/td><\/tr>
DeleteConstraint<\/td>\u62d8\u675f\u6761\u4ef6\u3092\u524a\u9664\u3057\u307e\u3059\u3002<\/td><\/tr><\/tbody><\/table>
OpenBabel\u3067\u6307\u5b9a\u53ef\u80fd\u306a\u62d8\u675f\u6761\u4ef6\u306e\u4e00\u89a7<\/figcaption><\/figure>\n\n\n\n
\u8a08\u7b97\u7d50\u679c<\/h2>\n\n\n\n
\u4eca\u56de\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u30b3\u30de\u30f3\u30c9\u306b\u306a\u308a\u307e\u3059\u3002\u8a73\u3057\u304f\u306f\u4ee5\u524d\u306e\u30d6\u30ed\u30b0<\/a>\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n
g++ -std=c++11 PCS.cpp -I${HOME}\/anaconda3\/envs\/ob3\/include\/openbabel3 \\\n    -L${HOME}\/anaconda3\/envs\/ob3\/lib \\\n    -Wl,-rpath=${HOME}\/anaconda3\/envs\/ob3\/lib -l openbabel<\/code><\/pre>\n\n\n\n
$ .\/a.out<\/code>\u3068\u3057\u3066\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u5b9f\u884c\u3059\u308b\u3068out.sdf\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u304c\u4f5c\u6210\u3055\u308c\u3066\u3044\u308b\u3068\u601d\u3044\u307e\u3059\u3002\u3053\u306eSD\u30d5\u30a1\u30a4\u30eb\u306b\u6bcd\u6838\u69cb\u9020\u3092\u56fa\u5b9a\u3057\u305f10\u500b\u306e\u5206\u5b50\u69cb\u9020\u304c\u5165\u3063\u3066\u3044\u308b\u306f\u305a\u3067\u3059\u3002\u3061\u306a\u307f\u306b\u4e71\u6570\u306e\u7cfb\u5217\u304c\u6bce\u56de\u7570\u306a\u308b\u306e\u3067\u3001\u51fa\u529b\u3055\u308c\u308b\u69cb\u9020\u3082\u5b9f\u884c\u3059\u308b\u5ea6\u306b\u7570\u306a\u308a\u307e\u3059\u3002\u79c1\u304c\u8a08\u7b97\u3057\u305f\u4f8b\u3092\u4e0b\u56f3\u306b\u793a\u3057\u307e\u3059\u3002\u306a\u304b\u306a\u304b\u826f\u3044\u611f\u3058\u3067\u306f\u306a\u3044\u3067\u3057\u3087\u3046\u304b\uff1f<\/p>\n\n\n\n
\"\"
\u30c9\u30cd\u30da\u30b8\u30eb\u306e10\u500b\u306e\u30b3\u30f3\u30db\u30de\u30fc\u3092\u91cd\u306d\u5408\u308f\u305b\u305f\u56f3<\/figcaption><\/figure><\/div>\n\n\n\n
<\/p>\n\n\n\n
<\/p>\n\n\n\n
<\/p>\n","protected":false},"excerpt":{"rendered":"
\u4eca\u56de\u306e\u30d6\u30ed\u30b0\u3082OpenBabel\u306e\u5206\u5b50\u529b\u5834\u306e\u8a71\u984c\u3067\u3059\u3002\u6bcd\u6838\u69cb\u9020\u306a\u3069\u3001\u5316\u5408\u7269\u5206\u5b50\u306e\u4e00\u90e8\u3092\u56fa\u5b9a\u3057\u3066\u306e\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1\u3092\u3084\u3063\u3066\u307f\u3088\u3046\u3068\u601d\u3044\u307e\u3059\u3002 \u306f\u3058\u3081\u306b \u524d\u306e\u30d6\u30ed\u30b0\u3067\u306fOpenBabel\u306e\u5206\u5b50\u529b\u5834\u306eAPI\u3092\u5229\u7528\u3057\u3066\u4f4e\u5206…<\/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":[65],"class_list":["post-1526","post","type-post","status-publish","format-standard","hentry","category-openbabel","category-15","tag-conformation-search"],"yoast_head":"\n\u6bcd\u6838\u69cb\u9020\u3092\u56fa\u5b9a\u3057\u3066\u30b3\u30f3\u30db\u30e1\u30fc\u30b7\u30e7\u30f3\u30b5\u30fc\u30c1 - 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