{"id":34989,"date":"2025-05-01T17:35:48","date_gmt":"2025-05-01T09:35:48","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/34989.html"},"modified":"2025-05-01T17:35:48","modified_gmt":"2025-05-01T09:35:48","slug":"haddock3%e5%9c%a8%e6%9c%8d%e5%8a%a1%e5%99%a8%e4%b8%8a%e7%9a%84%e5%ae%89%e8%a3%85","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/34989.html","title":{"rendered":"haddock3\u5728\u670d\u52a1\u5668\u4e0a\u7684\u5b89\u88c5"},"content":{"rendered":"

\u63d0\u793a：\u6587\u7ae0\u5199\u5b8c\u540e，\u76ee\u5f55\u53ef\u4ee5\u81ea\u52a8\u751f\u6210，\u5982\u4f55\u751f\u6210\u53ef\u53c2\u8003\u53f3\u8fb9\u7684\u5e2e\u52a9\u6587\u6863<\/p>\n<\/p>\n

\u76ee\u5f55<\/p>\n

\n

\u7b80\u4ecb<\/p>\n

\u4e00\u3001\u6784\u5efa\u865a\u62df\u73af\u5883<\/p>\n

\u4e8c\u3001\u83b7\u53d6haddock3<\/p>\n

1.\u76f4\u63a5\u4e0b\u8f7dhaddock3<\/p>\n

2.\u6e90\u4ee3\u7801\u7684\u5f62\u5f0f\u4e0b\u8f7d<\/p>\n

3.\u5f00\u53d1\u7248\u672c\u7684\u4e0b\u8f7d<\/p>\n

\u603b\u7ed3<\/p>\n

\n

\u7b80\u4ecb<\/h2>\n

\u9ad8\u6a21\u7cca\u5ea6\u9a71\u52a8\u5bf9\u63a5（HADDOCK），\u662f\u4e00\u6b3e\u5386\u53f2\u60a0\u4e45\u5bf9\u63a5\u8f6f\u4ef6，\u5b83\u5229\u7528 CNS（\u6676\u4f53\u5b66\u548c\u6838\u78c1\u5171\u632f\u7cfb\u7edf –\u00a0https:\/\/cns-online.org）\u8fdb\u884c\u5206\u5b50\u590d\u5408\u7269\u7684\u7ed3\u6784\u8ba1\u7b97\u3002HADDOCK \u4e0e\u5176\u4ed6\u5bf9\u63a5\u8f6f\u4ef6\u7684\u533a\u522b\u5728\u4e8e\u4f7f\u7528CNS，\u53ef\u4ee5\u5c06\u5b9e\u9a8c\u6570\u636e\u4f5c\u4e3a\u7ea6\u675f\u6761\u4ef6\u7eb3\u5165，\u5e76\u4f7f\u7528\u8fd9\u4e9b\u6570\u636e\u5728\u4f20\u7edf\u80fd\u91cf\u548c\u5f62\u72b6\u4e92\u8865\u7684\u57fa\u7840\u4e0a\u6307\u5bfc\u5bf9\u63a5\u8fc7\u7a0b\u3002\u6b64\u5916，\u4e0e CNS \u7684\u7d27\u5bc6\u8026\u5408\u4f7f HADDOCK \u80fd\u591f\u771f\u6b63\u4ea7\u751f\u8db3\u591f\u9ad8\u8d28\u91cf\u7684\u6a21\u578b，\u8fd9\u4e9b\u6a21\u578b\u53ef\u4ee5\u5b58\u6863\u5728PDB\u4e2d\u3002<\/span><\/span><\/p>\n

HADDOCK \u7684\u6838\u5fc3\u65b9\u9762\u662f\u5b9a\u4e49\u6a21\u7cca\u76f8\u4e92\u4f5c\u7528\u7ea6\u675f\u6216 AIRs\u3002\u8fd9\u4e9b\u5141\u8bb8\u5c06\u539f\u59cb\u6570\u636e，\u5982 NMR \u5316\u5b66\u4f4d\u79fb\u6270\u52a8\u6216\u7a81\u53d8\u5b9e\u9a8c，\u8f6c\u6362\u4e3a\u8ddd\u79bb\u7ea6\u675f，\u8fd9\u4e9b\u7ea6\u675f\u88ab\u7eb3\u5165\u8ba1\u7b97\u4e2d\u4f7f\u7528\u7684\u80fd\u91cf\u51fd\u6570\u3002\u901a\u8fc7\u4e00\u4e2a\u5217\u8868\u5b9a\u4e49 AIRs，\u8be5\u5217\u8868\u5206\u4e3a\u4e24\u4e2a\u7c7b\u522b：\u4e3b\u52a8\u548c\u88ab\u52a8\u3002\u901a\u5e38，\u4e3b\u52a8\u6b8b\u57fa\u662f\u90a3\u4e9b\u5bf9\u76f8\u4e92\u4f5c\u7528\u81f3\u5173\u91cd\u8981\u7684\u6b8b\u57fa，\u4f8b\u5982\u6572\u9664\u8fd9\u4e9b\u6b8b\u57fa\u4f1a\u6d88\u9664\u76f8\u4e92\u4f5c\u7528\u6216\u5316\u5b66\u4f4d\u79fb\u6270\u52a8\u8f83\u9ad8\u7684\u6b8b\u57fa\u3002\u5728\u6574\u4e2a\u6a21\u62df\u8fc7\u7a0b\u4e2d，\u5982\u679c\u53ef\u80fd\u7684\u8bdd，\u8fd9\u4e9b\u4e3b\u52a8\u6b8b\u57fa\u88ab\u7ea6\u675f\u4e3a\u754c\u9762\u7684\u4e00\u90e8\u5206，\u5426\u5219\u4f1a\u906d\u53d7\u8bc4\u5206\u60e9\u7f5a\u3002\u88ab\u52a8\u6b8b\u57fa\u662f\u90a3\u4e9b\u5bf9\u76f8\u4e92\u4f5c\u7528\u6709\u8d21\u732e\u4f46\u88ab\u8ba4\u4e3a\u4e0d\u592a\u91cd\u8981\u7684\u6b8b\u57fa\u3002\u5982\u679c\u8fd9\u6837\u7684\u6b8b\u57fa\u4e0d\u5c5e\u4e8e\u754c\u9762，\u5219\u4e0d\u4f1a\u906d\u53d7\u8bc4\u5206\u60e9\u7f5a\u3002\u56e0\u6b64，\u4ed4\u7ec6\u9009\u62e9\u54ea\u4e9b\u6b8b\u57fa\u662f\u4e3b\u52a8\u7684\u4ee5\u53ca\u54ea\u4e9b\u662f\u88ab\u52a8\u7684\u5bf9\u4e8e\u5bf9\u63a5\u7684\u6210\u529f\u81f3\u5173\u91cd\u8981\u3002<\/span><\/span><\/p>\n

\u672c\u6587\u4e3b\u8981\u4ecb\u7ecd\u5982\u4f55\u5728\u670d\u52a1\u5668\u4e0a\u5b89\u88c5haddock3\u3002<\/span><\/span><\/p>\n

\n

\u4e00\u3001\u6784\u5efa\u865a\u62df\u73af\u5883<\/h2>\n

<\/h3>\n

Haddock3 \u4f7f\u7528\u7cfb\u7edf\u53d8\u91cf\u4ee5\u53ca\u5916\u90e8\u5e93\u3002\u4e3a\u786e\u4fdd Haddock3 \u7684\u529f\u80fd\u7248\u672c\u53ef\u91cd\u590d\u4e14\u7a33\u5b9a，\u5f00\u53d1\u8005\u5f3a\u70c8\u5efa\u8bae\u4f7f\u7528\u865a\u62df\u73af\u5883\u8fdb\u884c\u5b89\u88c5\u3002\u5728\u865a\u62df\u73af\u5883\u4e2d\u4f7f\u7528\u65f6，\u5e38\u89c1\u7684\u5b89\u88c5\u5de5\u5177\u5982\u00a0<\/span>pip<\/span>\u00a0\u5c06 Python \u5305\u5b89\u88c5\u5230\u865a\u62df\u73af\u5883\u4e2d，\u4ece\u800c\u9650\u5236\u4e0e\u8ba1\u7b97\u5f15\u64ce\u4e0a\u5df2\u5b89\u88c5\u7684\u5176\u4ed6\u5de5\u5177\u7684\u51b2\u7a81\u3002<\/span><\/span><\/p>\n

\u4e24\u4e2a\u6709\u6548\u7684\u3001\u80fd\u591f\u5b89\u88c5 HADDOCK3 \u7684\u4e3b\u8981\u73af\u5883\u7ba1\u7406\u7cfb\u7edf\u00a0venv\u00a0\u4ee5\u53ca\u00a0conda\/mini-conda\u3002\u7531\u4e8e\u670d\u52a1\u5668\u901a\u5e38\u4f7f\u7528linux\u7cfb\u7edf，\u8fd9\u91cc\u63a8\u8350\u5e76\u4ecb\u7ecd\u4f7f\u7528venv\u6784\u5efa\u865a\u62df\u73af\u5883\u3002<\/span><\/span><\/p>\n

\u7531\u4e8e\u00a0venv\u00a0\u5e93\u662f python3 \u6807\u51c6\u5e93\u7684\u4e00\u90e8\u5206，\u56e0\u6b64\u65e0\u9700\u5b89\u88c5，\u53ea\u8981\u670d\u52a1\u5668\u4e0a\u5b89\u88c5\u4e86 python3\u3002\u4f7f\u7528\u00a0venv，\u5c31\u80fd\u591f\u8bbe\u7f6e\u6240\u9700\u7684 python3 \u7248\u672c（haddock3\u7684\u4f7f\u7528\u9700\u8981 >=3.9 ）\u3002<\/span><\/p>\n

\u7136\u540e，\u4f7f\u7528\u4ee5\u4e0b\u547d\u4ee4\u521b\u5efa\u4e00\u4e2a\u65b0\u7684\u865a\u62df\u73af\u5883：<\/span><\/p>\n

python3.9 -m venv .haddock3-env
\n# or
\npython3.10 -m venv .haddock3-env
\n# or
\npython3.11 -m venv .haddock3-env
\n# or
\npython3.12 -m venv .haddock3-env <\/p>\n

\u6700\u540e，\u6fc0\u6d3b\u8be5\u73af\u5883，\u5c31\u53ef\u4ee5\u5b89\u88c5haddock3\u4e86\u3002<\/p>\n

source .haddock3-env\/bin\/activate<\/p>\n

\u4e8c\u3001\u83b7\u53d6haddock3<\/h2>\n

1.\u76f4\u63a5\u4e0b\u8f7dhaddock3<\/h3>\n

\u76ee\u524d，\u5f00\u53d1\u8005\u901a\u8fc7\u5c06\u5176\u6dfb\u52a0\u5230 Python \u5305\u7d22\u5f15\u4e2d\u7b80\u5316\u4e86 Haddock3 \u7684\u5b89\u88c5\u3002<\/p>\n

\u56e0\u6b64，\u53ea\u9700\u8fd0\u884c\u4ee5\u4e0b\u547d\u4ee4：<\/p>\n

# Activate your haddock3 virtual env
\n# …
\n# run pip install haddock3
\npip install haddock3 <\/p>\n

\u5982\u679c\u4e0b\u8f7d\u65f6\u9047\u5230\u7f51\u7edc\u5ef6\u8fdf，\u53ef\u5347\u7ea7pip：<\/p>\n

pip install –upgrade pip <\/p>\n

\u5982\u679c\u8fd8\u662f\u4e0d\u80fd\u89e3\u51b3\u7f51\u7edc\u8fde\u63a5\u95ee\u9898，\u53ef\u6302\u955c\u50cf：<\/p>\n

pip install -i https:\/\/pypi.tuna.tsinghua.edu.cn\/simple haddock3 <\/p>\n

\u4eb2\u6d4b\u597d\u7528！！！！\u7ed9\u51fa\u4ee5\u4e0b\u6210\u529f\u4e0b\u8f7d\u7684\u793a\u4f8b\u3002<\/p>\n

(.haddock3-env) xxxxxx:~\/.pyenv$ pip install -i https:\/\/pypi.tuna.tsinghua.edu.cn\/simple haddock3
\nLooking in indexes: https:\/\/pypi.tuna.tsinghua.edu.cn\/simple
\nCollecting haddock3
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/30\/41\/c255dcf4ef509d97b5aeaab931573c3688e05efc1d69e405905767f70c45\/haddock3-2024.10.0b7.tar.gz (2.3 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 2.3\/2.3 MB 10.8 MB\/s eta 0:00:00
\n Installing build dependencies … done
\n Getting requirements to build wheel … done
\n Preparing metadata (pyproject.toml) … done
\nCollecting pdb-tools>=2.5.0 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/35\/dd\/0d7c0571e001de10c009a0e902c1bca6c9b3c1d1cb0f4372cfdb3b1f3e32\/pdb_tools-2.5.0-py3-none-any.whl (207 kB)
\nCollecting biopython==1.* (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/80\/5a\/6ba0066b7f38b9e7a085f2fc4c171a25ebfa64202aab0965961621f561e1\/biopython-1.85-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.2 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 3.2\/3.2 MB 17.7 MB\/s eta 0:00:00
\nCollecting jsonpickle>=2.1.0 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/dc\/1b\/0e79cf115e0f54f1e8f56effb6ffd2ef8f92e9c324d692ede660067f1bfe\/jsonpickle-4.0.5-py3-none-any.whl (46 kB)
\nCollecting numpy==2.* (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/b9\/14\/78635daab4b07c0930c919d451b8bf8c164774e6a3413aed04a6d95758ce\/numpy-2.0.2-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (19.5 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 19.5\/19.5 MB 17.8 MB\/s eta 0:00:00
\nCollecting pyyaml>=6.0 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/3d\/32\/e7bd8535d22ea2874cef6a81021ba019474ace0d13a4819c2a4bce79bd6a\/PyYAML-6.0.2-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (737 kB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 737.4\/737.4 kB 8.3 MB\/s eta 0:00:00
\nCollecting scipy>=1.10.0 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/35\/f5\/d0ad1a96f80962ba65e2ce1de6a1e59edecd1f0a7b55990ed208848012e0\/scipy-1.13.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (38.6 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 38.6\/38.6 MB 14.5 MB\/s eta 0:00:00
\nCollecting toml>=0.10.2 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/44\/6f\/7120676b6d73228c96e17f1f794d8ab046fc910d781c8d151120c3f1569e\/toml-0.10.2-py2.py3-none-any.whl (16 kB)
\nCollecting pandas==2.* (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/3d\/dd\/bed19c2974296661493d7acc4407b1d2db4e2a482197df100f8f965b6225\/pandas-2.2.3-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (13.1 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 13.1\/13.1 MB 8.1 MB\/s eta 0:00:00
\nCollecting plotly==5.24.1 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/e5\/ae\/580600f441f6fc05218bd6c9d5794f4aef072a7d9093b291f1c50a9db8bc\/plotly-5.24.1-py3-none-any.whl (19.1 MB)
\n \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 19.1\/19.1 MB 8.5 MB\/s eta 0:00:00
\nCollecting freesasa>=2.2.1 (from haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/52\/fc\/1b28f7973952934737387172ef0a40c0ea7cb9a6132264c3e731760f8efa\/freesasa-2.2.1.tar.gz (270 kB)
\n Installing build dependencies … done
\n Getting requirements to build wheel … done
\n Installing backend dependencies … done
\n Preparing metadata (pyproject.toml) … done
\nCollecting tenacity>=6.2.0 (from plotly==5.24.1->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/e5\/30\/643397144bfbfec6f6ef821f36f33e57d35946c44a2352d3c9f0ae847619\/tenacity-9.1.2-py3-none-any.whl (28 kB)
\nCollecting packaging (from plotly==5.24.1->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/20\/12\/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8\/packaging-25.0-py3-none-any.whl (66 kB)
\nCollecting python-dateutil>=2.8.2 (from pandas==2.*->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/ec\/57\/56b9bcc3c9c6a792fcbaf139543cee77261f3651ca9da0c93f5c1221264b\/python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB)
\nCollecting pytz>=2020.1 (from pandas==2.*->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/81\/c4\/34e93fe5f5429d7570ec1fa436f1986fb1f00c3e0f43a589fe2bbcd22c3f\/pytz-2025.2-py2.py3-none-any.whl (509 kB)
\nCollecting tzdata>=2022.7 (from pandas==2.*->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/5c\/23\/c7abc0ca0a1526a0774eca151daeb8de62ec457e77262b66b359c3c7679e\/tzdata-2025.2-py2.py3-none-any.whl (347 kB)
\nCollecting six>=1.5 (from python-dateutil>=2.8.2->pandas==2.*->haddock3)
\n Downloading https:\/\/pypi.tuna.tsinghua.edu.cn\/packages\/b7\/ce\/149a00dd41f10bc29e5921b496af8b574d8413afcd5e30dfa0ed46c2cc5e\/six-1.17.0-py2.py3-none-any.whl (11 kB)
\nBuilding wheels for collected packages: haddock3, freesasa
\n Building wheel for haddock3 (pyproject.toml) … done
\n Created wheel for haddock3: filename=haddock3-2024.10.0b7-cp39-cp39-linux_x86_64.whl size=4049563 sha256=e8ffc3555471e89f8765410c2d1db5911d0033c2cc5360004d5115e3e89fe2e5
\n Stored in directory: \/home\/hr\/.cache\/pip\/wheels\/90\/e9\/33\/bc3cca4eceeacd050cbc5dd75b1f053e3a912b96df6d517db8
\n Building wheel for freesasa (pyproject.toml) … done
\n Created wheel for freesasa: filename=freesasa-2.2.1-cp39-cp39-linux_x86_64.whl size=968631 sha256=7b81409dbd9541a6dc0509f72fe244f641a16a34e8d4f6e8cf9445ea78d72aec
\n Stored in directory: \/home\/hr\/.cache\/pip\/wheels\/31\/63\/c3\/bc9e7fafd8ac9fea87912efc3b07b1cbe448e6c8f056fbca0a
\nSuccessfully built haddock3 freesasa
\nInstalling collected packages: pytz, pdb-tools, freesasa, tzdata, toml, tenacity, six, pyyaml, packaging, numpy, jsonpickle, scipy, python-dateutil, plotly, biopython, pandas, haddock3
\nSuccessfully installed biopython-1.85 freesasa-2.2.1 haddock3-2024.10.0b7 jsonpickle-4.0.5 numpy-2.0.2 packaging-25.0 pandas-2.2.3 pdb-tools-2.5.0 plotly-5.24.1 python-dateutil-2.9.0.post0 pytz-2025.2 pyyaml-6.0.2 scipy-1.13.1 six-1.17.0 tenacity-9.1.2 toml-0.10.2 tzdata-2025.2 <\/p>\n

2.\u6e90\u4ee3\u7801\u7684\u5f62\u5f0f\u4e0b\u8f7d<\/h3>\n

Haddock3 \u662f\u4e00\u4e2a\u5f00\u6e90\u8f6f\u4ef6，\u56e0\u6b64\u5176\u6e90\u4ee3\u7801\u53ef\u4ee5\u968f\u65f6\u4e0b\u8f7d\u3002\u5f00\u53d1\u8005\u5c06\u4ee3\u7801\u6258\u7ba1\u5728\u4e13\u95e8\u7684\u00a0GitHub \u4ed3\u5e93\u4e0a，\u8fd9\u6709\u52a9\u4e8e\u66f4\u597d\u7684\u7248\u672c\u63a7\u5236\u3001\u4ee3\u7801\u5f00\u53d1\u548c\u53ef\u7ef4\u62a4\u6027\u3002<\/span><\/span><\/p>\n

\u8981\u4ece\u6e90\u4ee3\u7801\u5b89\u88c5 haddock3，\u5efa\u8bae\u8fd0\u884c\u4ee5\u4e0b\u547d\u4ee4：<\/span><\/span><\/p>\n

# First, download the source code:
\ngit clone https:\/\/github.com\/haddocking\/haddock3.git
\ncd haddock3<\/p>\n

# Setup the virtural environnement:
\npython3.9 -m venv .haddock3-env
\nsource .haddock3-env\/bin\/activate<\/p>\n

# Install haddock3
\npip install .
\n# DISCLAMER
\n# By running this command, you will download a compiled executable
\n# of CNS (Crystallographic and NMR System) which is free of use
\n# for non-profit applications.
\n# For commercial use it is your own responsibility to have a proper license.
\n# For details refer to the DISCLAIMER file in the HADDOCK3 repository.
\n# here -> https:\/\/github.com\/haddocking\/haddock3\/blob\/main\/DISCLAIMER.md <\/p>\n

3.\u5f00\u53d1\u7248\u672c\u7684\u4e0b\u8f7d<\/h3>\n

\u8981\u5b89\u88c5 haddock3 \u7684\u5f00\u53d1\u7248\u672c，\u5e94\u8be5\u5728\u00a0pip install\u00a0\u547d\u4ee4\u4e2d\u6dfb\u52a0\u989d\u5916\u7684\u53c2\u6570，\u4ee5\u4fbf\u4e0b\u8f7d\u5176\u4ed6\u5e93：<\/span><\/p>\n

# First, download the source code:
\ngit clone https:\/\/github.com\/haddocking\/haddock3.git
\ncd haddock3<\/p>\n

# Setup the virtural environnement:
\npython3.9 -m venv .haddock3-env
\nsource .haddock3-env\/bin\/activate<\/p>\n

# Install haddock3
\npip install -e '.[dev,docs]' <\/p>\n

\n

\u603b\u7ed3<\/h2>\n

\u4ee5\u4e0a\u662f\u5728\u670d\u52a1\u5668\u4e0a\u4e0b\u8f7dhaddock3\u7684\u4e3b\u8981\u5185\u5bb9，\u5e0c\u671b\u5bf9\u60f3\u8981\u4f7f\u7528haddock3\u8fdb\u884c\u5206\u5b50\u5bf9\u63a5\u7684\u5404\u4f4d\u6709\u6240\u5e2e\u52a9\u3002<\/p>\n

haddock3\u7684github\u94fe\u63a5：GitHub – haddocking\/haddock3: Official repo of the modular BioExcel version of HADDOCK<\/span>https:\/\/github.com\/haddocking\/haddock3<\/span><\/span> \u53c2\u8003\u7f51\u9875：\u83b7\u53d6 HADDOCK – HADDOCK3 \u7528\u6237\u624b\u518c — Obtaining HADDOCK – HADDOCK3 User Manual<\/span>https:\/\/www.bonvinlab.org\/haddock3-user-manual\/download-haddock3.html#development-version<\/span><\/span><\/p>\n","protected":false},"excerpt":{"rendered":"

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