Installation

Table of Contents

• Installation

  • Prerequisites

  • Dependencies

  • Instruction

Prerequisites

• OS support: Windows, Linux and OSX

• Python version: 3.6, 3.7

Dependencies

(- means that paddlehelix doesn’t have a special version requirement for that package)

Name	Version
numpy	-
pandas	-
networkx	-
paddlepaddle	>=2.0.0rc0
pgl	>=1.2.0
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 check this website to install it:

• Create a new environment with conda:

$ conda create -n paddlehelix python=3.7

• Activate the environment just created:

$ conda activate paddlehelix

• Install rdkit using conda:

$ conda install -c conda-forge rdkit

• Install paddle based on your choice of GPU/CPU version:

  Check paddlepaddle official document to install paddle2.0.

• 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