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https://github.com/deepchem/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
https://github.com/deepchem/deepchem

biology deep-learning drug-discovery hacktoberfest materials-science quantum-chemistry

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Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

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README 

        
# DeepChem



[![Anaconda-Server Badge](https://anaconda.org/conda-forge/deepchem/badges/version.svg)](https://anaconda.org/conda-forge/deepchem)

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[![codecov](https://codecov.io/gh/deepchem/deepchem/branch/master/graph/badge.svg?token=5rOZB2BY3h)](https://codecov.io/gh/deepchem/deepchem)  



[Website](https://deepchem.io/) | [Documentation](https://deepchem.readthedocs.io/en/latest/) | [Colab Tutorial](https://github.com/deepchem/deepchem/tree/master/examples/tutorials) | [Discussion Forum](https://forum.deepchem.io/) | [Gitter](https://gitter.im/deepchem/Lobby) | [Model Wishlist](https://github.com/deepchem/deepchem/issues/2680) | [Tutorial Wishlist](https://github.com/deepchem/deepchem/issues/2907)



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](#requirements)

- [Installation](#installation)

  - [Stable version](#stable-version)

  - [Nightly build version](#nightly-build-version)

  - [Docker](#docker)

  - [From source](#from-source)

  - [From source lightweight](#from-source-lightweight)

- [Getting Started](#getting-started)

  - [Gitter](#gitter)

- [About Us](#about-us)

- [Contributing to DeepChem](/CONTRIBUTING.md)

- [Citing DeepChem](#citing-deepchem)



## Requirements



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



- [joblib](https://pypi.python.org/pypi/joblib)

- [NumPy](https://numpy.org/)

- [pandas](http://pandas.pydata.org/)

- [scikit-learn](https://scikit-learn.org/stable/)

- [SciPy](https://www.scipy.org/)

- [rdkit](https://www.rdkit.org/)



### 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](https://deepchem.readthedocs.io/en/latest/requirements.html#soft-requirements) 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/jax#pip-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 in more detail, please check [the document](https://deepchem.readthedocs.io/en/latest/installation.html#docker).



### From source



If you try install all soft dependencies at once or contribute to deepchem, we recommend you should install deepchem from source.



Please check [this introduction](https://deepchem.readthedocs.io/en/latest/installation.html#from-source-with-conda).



## Getting Started



The DeepChem project maintains an extensive collection of [tutorials](https://github.com/deepchem/deepchem/tree/master/examples/tutorials). All tutorials are designed to be run on Google colab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence which will take you from beginner to proficient at molecular machine learning and computational biology more broadly.



After working through the tutorials, you can also go through other [examples](https://github.com/deepchem/deepchem/tree/master/examples). To apply `deepchem` to a new problem, try starting from one of the existing examples or tutorials and modifying it step by step to work with your new use-case. If you have questions or comments you can raise them on our [gitter](https://gitter.im/deepchem/Lobby).



### Supported Integrations



- [Weights & Biases](https://docs.wandb.ai/guides/integrations/other/deepchem): Track your DeepChem model's training and evaluation metrics.



### Gitter



Join us on gitter at [https://gitter.im/deepchem/Lobby](https://gitter.im/deepchem/Lobby). Probably the easiest place to ask simple questions or float requests for new features.



## About Us



DeepChem is managed by a team of open source contributors. Anyone is free to join and contribute!



## Citing DeepChem



If you have used DeepChem in the course of your research, we ask that you cite the "Deep Learning for the Life Sciences" book by the DeepChem core team.



To cite this book, please use this bibtex entry:



```

@book{Ramsundar-et-al-2019,

    title={Deep Learning for the Life Sciences},

    author={Bharath Ramsundar and Peter Eastman and Patrick Walters and Vijay Pande and Karl Leswing and Zhenqin Wu},

    publisher={O'Reilly Media},

    note={\url{https://www.amazon.com/Deep-Learning-Life-Sciences-Microscopy/dp/1492039837}},

    year={2019}

}

```