此前读到一篇药物靶点亲和度预测的文章,决定复现下试试,不料环境极其难配置,尤其Rekit这个库包,配了3天仍然出错。记录下过程。
第一步安装Anaconda环境:
!wget -c https://repo.anaconda.com/miniconda/Miniconda3-py37_4.9.2-Linux-x86_64.sh
!chmod +x Miniconda3-py37_4.9.2-Linux-x86_64.sh
!time bash ./Miniconda3-py37_4.9.2-Linux-x86_64.sh -b -f -p /usr/local
!time conda install -q -y -c conda-forge rdkit==2020.09.2
import sys
sys.path.append('/usr/local/lib/python3.7/site-packages/')
我用的是python=3.7的环境
第二步:安装torch
!pip install networkx
!pip install torch
!pip install scipy
!pip install torch_sparse
!pip install torch-cluster
!pip install torch-spline-conv
!pip install torch_scatter
!pip install torch_geometric
对于后面的四个软件包,本来我用官网的命令一起安装的,而且安装成功,但仍然说我没安装
!pip install torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.10.0+cpu.html
很无奈,就一句一句安装,
部装完了,终于好了,这个时候,一件悲催的事,colab不分配GPU给我了,我屮艸芔茻
补充查看版本以及是是否可用
import torch
print(torch.__version__)
print(torch.cuda.is_available())
!pip install "/content/torch_cluster-1.5.9-cp37-cp37m-linux_x86_64.whl"
!pip install "/content/torch_scatter-2.0.9-cp37-cp37m-linux_x86_64.whl"
!pip install "/content/torch_sparse-0.6.12-cp37-cp37m-linux_x86_64.whl"
!pip install "/content/torch_spline_conv-1.2.1-cp37-cp37m-linux_x86_64.whl"