name | version |
---|---|
numpy | - |
pandas | - |
networkx | - |
paddlepaddle | >=2.0.0rc0 |
pgl | >=2.1 |
rdkit | - |
sklearn | - |
('-' means no specific version requirement for that package)
Since PaddleHelix depends on the paddlepaddle
of version 2.0.0rc0 or above, and rdkit
cannot be installed directly using pip
, we suggest using conda
to create a new environment for the installation. Detailed instruction is shown below:
https://docs.conda.io/projects/conda/en/latest/user-guide/install/
conda create -n paddlehelix python=3.7
conda activate paddlehelix
rdkit
using conda:conda install -c conda-forge rdkit
Install the right version of paddlepaddle
according to the device (CPU/GPU) you want to run PaddleHelix on.
If you want to use the GPU version of paddlepaddle
, run this:
python -m pip install paddlepaddle-gpu -f https://paddlepaddle.org.cn/whl/stable.html
Or if you want to use the CPU version of paddlepaddle
, run this:
python -m pip install paddlepaddle -i https://mirror.baidu.com/pypi/simple
Noting that the version of paddlepaddle
should be higher than 2.0.
Check paddlepaddle
's official document
for more installation guide.
Install PGL
using pip:
pip install pgl
pip install paddlehelix
After playing, if you want to deactivate the conda environment, do this:
conda deactivate
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