README

 DeepChem



  



  

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DeepChem aims to provide a high quality open-source toolchain
that democratizes the use of deep-learning in drug discovery,
materials science, quantum chemistry, and biology.

 Table of contents:

- Requirements
- Installation
  - Stable version
  - Nightly build version
  - Docker
  - From source
  - From source lightweight
- Getting Started
  - Discord
- About Us
- Contributing to DeepChem
- Citing DeepChem

 Requirements

DeepChem currently supports Python 3.7 through 3.10 and requires these packages on any condition.

- joblib
- NumPy
- pandas
- scikit-learn
- SciPy
- rdkit

 Soft Requirements

DeepChem has a number of "soft" requirements.
If you face some errors like ImportError: This class requires XXXX, you may need to install some packages.

Please check the document about soft requirements.

 Installation

 Stable version

DeepChem stable version can be installed using pip or conda as

bash
pip install deepchem

or 

conda install -c conda-forge deepchem


Deepchem provides support for tensorflow, pytorch, jax and each require
a individual pip Installation.

For using models with tensorflow dependencies, you install using

bash
pip install deepchem[tensorflow]

For using models with torch dependencies, you install using

bash
pip install deepchem[torch]

For using models with jax dependencies, you install using

bash
pip install deepchem[jax]

If GPU support is required, then make sure CUDA is installed and then install the desired deep learning framework using the links below before installing deepchem

1. tensorflow - just cuda installed
2. pytorch - https://pytorch.org/get-started/locally/start-locally
3. jax - https://github.com/google/jaxpip-installation-gpu-cuda

In zsh square brackets are used for globbing/pattern matching. This means you
need to escape the square brackets in the above installation. You can do so
by including the dependencies in quotes like pip install --pre 'deepchem[jax]'

 Nightly build version
The nightly version is built by the HEAD of DeepChem. It can be installed using

bash
pip install --pre deepchem


 Docker

If you want to install deepchem using a docker, you can pull two kinds of images.  
DockerHub : https://hub.docker.com/repository/docker/deepchemio/deepchem

- deepchemio/deepchem:x.x.x
  - Image built by using a conda (x.x.x is a version of deepchem)
  - The x.x.x image is built when we push x.x.x. tag
  - Dockerfile is put in docker/tag directory
- deepchemio/deepchem:latest
  - Image built from source codes
  - The latest image is built every time we commit to the master branch
  - Dockerfile is put in docker/nightly directory

You pull the image like this.

bash
docker pull deepchemio/deepchem:2.4.0


If you want to know docker usages with deepchem i