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installation_guide.md

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Installation guide

Prerequisites

  • OS support: Windows, Linux and OSX
  • Python version: 3.6, 3.7

Dependencies

name version
numpy -
pandas -
networkx -
paddlepaddle >=2.0.0rc0
pgl >=1.2.0
rdkit -
sklearn -

('-' means no specific version requirement for that package)

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:

  1. If you do not have conda installed, please check this website to get it first:

https://docs.conda.io/projects/conda/en/latest/user-guide/install/

  1. Create a new environment with conda:
conda create -n paddlehelix python=3.7
  1. Activate the environment just created:
conda activate paddlehelix
  1. Install rdkit using conda:
conda install -c conda-forge rdkit
  1. Install paddle based on your choice of GPU/CPU version:

Check paddlepaddle's official document to install paddle2.0.

  1. Install PGL using pip:
pip install pgl
  1. Install PaddleHelix using pip:
pip install paddlehelix
  1. The installation is done!

Note

After playing, if you want to deactivate the conda environment, do this:

conda deactivate