Installation guide¶
Table of Contents
Prerequisites¶
OS support: Windows, Linux and OSX
Python version: 3.6, 3.7
Dependencies¶
(-
means no specific version requirement for that package)
Name
Version
numpy
-
pandas
-
networkx
-
paddlepaddle
>=2.0.0rc0
pgl
>=2.1
rdkit
-
sklearn
-
Instruction¶
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:
If you do not have
conda
installed, please install it at first:
Create a new environment with
conda
:
$ conda create -n paddlehelix python=3.7
Activate the environment just created:
$ conda activate paddlehelix
Install
rdkit
usingconda
:
$ 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
Note
The version of paddlepaddle
should be higher than 2.0. Check paddlepaddle official document for more installation guide.
Install pgl using
pip
:
$ pip install pgl
Install PaddleHelix using
pip
:
$ pip install paddlehelix
The installation is done!
Note
After playing, if you want to deactivate the conda
environment, do this:
$ conda deactivate