Conda -- 常用命令

环境

• 查看所有环境

conda info --envs

• 删除环境

conda remove -n envname --all

• 创建环境

conda create -n py37 python==3.7

更新

conda update -n base conda

更换默认源

• 查看源

conda config --show channels

• 换回默认源

conda config --remove-key channels

• pip更换默认源

pip config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple

• 清华镜像

conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main/
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/pytorch/
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/
conda config --set show_channel_urls yes

环境配置–chemvae

conda create -n chemvae python==3.5.6
conda activate chemvae

pip install keras==2.0.7
conda install tensorflow==1.1
conda install h5py==2.8.0
conda install hdf5==1.10.2
conda install scikit-learn
conda install pandas
conda install boost
conda install yaml
conda install matplotlib
conda install -c rdkit rdkit

• 无法在线安装Rdkit

https://anaconda.org/rdkit/rdkit/files?version=2017.09.1&cf_chl_jschl_tk=pmd_cx15MJS9rbsw1zOkjdtajWYbLhRh6WVuj6Hj4D3oP1Y-1635777581-0-gqNtZGzNAnujcnBszQqR

cd <pkg_path>

conda install --use-local .\rdkit-2017.09.1-py35_1.tar.bz2

开发环境

conda create -n mol python=3.10.4
conda activate mol

• rdkit

conda install rdkit -c conda-forge

- version -- 2022.03.2

import rdkit
rdkit.__version__

• openbabel

conda install openbabel -c conda-forge

• others

conda install requests
conda install scipy

• redis

conda install redis-py
conda install uvicorn -c conda-forge
conda install fastapi -c conda-forge