开源AI药物发现TorchDrug安装测试的那些坑

贰师兄TEN

发布于 2021-10-13 11:41:10

1.1K0

发布于 2021-10-13 11:41:10

文章被收录于专栏：Revel WorldRevel World

安装调试杂记，有点乱。有人或者AI查找解决方案的时候能够搜索到，能够对其有所帮助就好了。供参考。

平台

Windows 7 SP1 X64 On X64

TorchDrug介绍

华人团队开源「通用型」AI药物发现平台，图表示学习的「杀手级」应用在生物医药？丨专访MILA唐建|制药|AI

https://www.163.com/dy/article/GHTUH1RU0532PL1J.html

C:\makeGoTest>pip3 install torch

C:\makeGoTest>python -c "import torch; print(torch.version") 1.9.1+cpu

C:\makeGoTest>nvidia-smi Tue Sep 28 14:41:34 2021 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 441.08 Driver Version: 441.08 CUDA Version: 10.2

install torch-scatter

pip3 install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.9.1+cu102.html

pip3 install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.9.1+cu102.html --proxy=127.0.0.1:xxxx

pip3 install torchdrug

来自 https://torchdrug.ai/docs/installation.html

CUDA Toolkit 10.2 Download | NVIDIA Developer https://developer.nvidia.com/cuda-10.2-download-archive?target_os=Windows&target_arch=x86_64&target_version=7&target_type=exenetwork

G:\work3\TorchDrugX>python graphx.py

G:\work3\TorchDrugX>set CUDA_HOME='C:/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v10.2'

Microsoft Visual C++ 14.0

pip3 install torch==1.9.1+cu102 torchvision==0.10.1+cu102 torchaudio===0.9.1 -f https://download.pytorch.org/whl/torch_stable.html

来自 <https://pytorch.org/get-started/locally/> 

Looking in links: https://download.pytorch.org/whl/torch_stable.html

Collecting torch==1.9.1+cu102
  Downloading https://download.pytorch.org/whl/cu102/torch-1.9.1%2Bcu102-cp38-cp38-win_amd64.whl (1440.5 MB)

Looking in links: https://download.pytorch.org/whl/torch_stable.html
Collecting torch==1.9.1+cu102
  Downloading https://download.pytorch.org/whl/cu102/torch-1.9.1%2Bcu102-cp38-cp38-win_amd64.whl (1440.5 MB)
     |████████████████████████████████| 1440.5 MB 832 bytes/s
Collecting torchvision==0.10.1+cu102
  Downloading https://download.pytorch.org/whl/cu102/torchvision-0.10.1%2Bcu102-cp38-cp38-win_amd64.whl (2.1 MB)
     |████████████████████████████████| 2.1 MB 3.3 MB/s
Collecting torchaudio===0.9.1
  Downloading torchaudio-0.9.1-cp38-cp38-win_amd64.whl (216 kB)
     |████████████████████████████████| 216 kB 656 kB/s

C:\PROGRA~1\python38\lib\site-packages\torch\utils\cpp_extension.py:305: UserWarning: Error checking compiler version for cl: [WinError 2] 系统找不到指定的文件。

这个在线安装包运行过程无法下载网络数据。

Microsoft Build Tools 2015 Update 3 用來建置 Managed 應用程式的基本工具。之前包含在 .NET Framework 中，現在已經在此提供個別下載使用。

来自 https://visualstudio.microsoft.com/zh-hant/vs/older-downloads/

还是要用VS的installer工具。

pip install pytorch-ext

来自 https://www.cnpython.com/pypi/pytorch-ext

pip install git+https://github.com/AlbertoCenzato/pytorch_ext.git

来自 https://blog.csdn.net/tandelin/article/details/103664721

通过pip安装Pytorch报错ImportError: DLL load failed: 找不到指定的模块解决办法_taxuezcy的博客-CSDN博客 https://blog.csdn.net/taxuezcy/article/details/80741315?utm_medium=distribute.pc_relevant.none-task-blog-2defaultbaidujs_baidulandingword~default-0.no_search_link&spm=1001.2101.3001.4242

解决方法将Visual Studio中cl.exe所在的目录添加到系统变量中的Path变量，即可解决问题，例如：C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\bin\amd64，如下图所示：

来自 https://blog.csdn.net/discoverer100/article/details/101626615

set PATH=%PATH%;C:\Program Files (x86)\Microsoft Visual Studio\2019\Community\VC\Tools\MSVC\14.27.29110\bin\Hostx64\x64

来自 https://www.shellhacks.com/windows-cmd-path-variable-add-to-path-echo-path/

UnicodeDecodeError: 'utf-8' codec can't decode byte 0xd3 in position 1316: invalid con

windows系统下python setup.py install ---出现cl问题，cpp_extension.py:237: UserWarning: Error checking compiler version for cl: 'utf-8' codec can't decode byte 0xd3 in position 0: invalid continuation byte - yunshangyue - 博客园 https://www.cnblogs.com/yunshangyue71/p/13215606.html 添加（'gbk'）

Releases · ninja-build/ninja https://github.com/ninja-build/ninja/releases

set PATH=%PATH%;C:\Users\swang\workwork\LIBWORK\lib\ninja-win

VS2019—crtdbg.h: No such file or directory 原文链接推测是缺少必要的库文件 SDK编译条件表首先看有没有安装windows sdk，如果没有安装，请打开visual Studio Installer，然后选择修改，勾上最新版的windows SDK

来自 https://blog.csdn.net/qq_38719163/article/details/114240790?utm_medium=distribute.pc_relevant.none-task-blog-2~default~CTRLIST~default-1.no_search_link&depth_1-utm_source=distribute.pc_relevant.none-task-blog-2~default~CTRLIST~default-1.no_search_link

11:23:09 Epoch 45 begin 11:23:14 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 11:23:14 Epoch 45 end 11:23:14 duration: 5.67 secs 11:23:14 speed: 0.35 batch / sec 11:23:14 ETA: 5.47 mins 11:23:14 max GPU memory: 0.0 MiB 11:23:14 ------------------------------ 11:23:14 average binary cross entropy: 0.261928 11:23:14 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 11:23:14 Epoch 46 begin

Hierarchical Interface TorchDrug is designed to cater all kinds of development. It has a hierarchical interface, which ranges from low-level data structures and operations, mid-level layers and models, to high-level tasks. We can easily customize modules at any level with minimal efforts by utilizing building blocks from a lower level.

来自 https://torchdrug.ai/get_started