setting-up-deepchem-env.md

The installtion didnot work on the macOS, Finally i am using wsl on windows. So it only works on Linux

DeepChem has many depencdency package. Along with installing others you have to install these packages too.

set up the environment with python=3.6

make sure that you have activated the correct env

pip install -q mdtraj nglview conda install -c omnia openmm conda install -c omnia pdbfixer conda install -c conda-forge networkx

Update

Initially I had installed python version 3.7 however i think it doesnot support python version greater > 3.7, i have python version python 3.7.10 now i have downgrade the python version.

Setting up DeepChem env in MacOS

I am using M1 Macbook air

first download miniconda and install it. [https://docs.conda.io/en/latest/miniconda.html]

Create env with specfic python version requirement

conda create -n "deepchem" python=3.7

NOTE: Once you have created a new env in this case deepchem do not forget to switch from existing env to the newly created env. After that proceed with new package installation.

Install rdkit

conda install -c conda-forge rdkit

Install deepchem

conda install -c conda-forge deepchem

Install jupyter lab

conda install -c conda-forge jupyterlab

Install tensorflow and also check version of deepchem you are installing

pip install tensorflow~=2.4

NOTE: It is recommended that you should first install tensorflow and then install deepchem library. However, in my case i have done the opposite. I am quite sure that this is going to work or not.