https://github.com/deepchem/deepchem Skip to content Sign up * Product + Features + Mobile + Actions + Codespaces + Copilot + Packages + Security + Code review + Issues + Discussions + Integrations + GitHub Sponsors + Customer stories * Team * Enterprise * Explore + Explore GitHub + Learn and contribute + Topics + Collections + Trending + Skills + GitHub Sponsors + Open source guides + Connect with others + The ReadME Project + Events + Community forum + GitHub Education + GitHub Stars program * Marketplace * Pricing + Plans + Compare plans + Contact Sales + Education [ ] * # In this repository All GitHub | Jump to | * No suggested jump to results * # In this repository All GitHub | Jump to | * # In this organization All GitHub | Jump to | * # In this repository All GitHub | Jump to | Sign in Sign up {{ message }} deepchem / deepchem Public * Notifications * Fork 1.3k * Star 3.7k Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology deepchem.io/ License MIT license 3.7k stars 1.3k forks Star Notifications * Code * Issues 415 * Pull requests 65 * Actions * Projects 0 * Wiki * Security * Insights More * Code * Issues * Pull requests * Actions * Projects * Wiki * Security * Insights deepchem/deepchem This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository. master Switch branches/tags [ ] Branches Tags Could not load branches Nothing to show {{ refName }} default View all branches Could not load tags Nothing to show {{ refName }} default View all tags 12 branches 17 tags Code Latest commit @rbharath rbharath Merge pull request #2995 from ARY2260/DMPNN_featurizer_2 ... 45d5765 Jul 19, 2022 Merge pull request #2995 from ARY2260/DMPNN_featurizer_2 add DMPNN featurizer class and suitable unit tests 45d5765 Git stats * 7,726 commits Files Permalink Failed to load latest commit information. Type Name Latest commit message Commit time .github contrib datasets deepchem docker docs examples notes requirements scripts .gitignore .pre-commit-config.yaml .readthedocs.yml CODE_OF_CONDUCT.md CONTRIBUTING.md LICENSE README.md setup.cfg setup.py View code [ ] DeepChem Table of contents: Requirements Soft Requirements Installation Stable version Nightly build version Docker From source Getting Started Supported Integrations Gitter About Us Citing DeepChem README.md DeepChem Anaconda-Server Badge PyPI version Documentation Status Test for DeepChem Core Test for documents Test for build scripts codecov Website | Documentation | Colab Tutorial | Discussion Forum | Gitter 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 + Gitter * About Us * Contributing to DeepChem * Citing DeepChem Requirements DeepChem currently supports Python 3.7 through 3.9 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 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 pip install deepchem[tensorflow] For using models with torch dependencies, you install using pip install deepchem[torch] For using models with jax dependencies, you install using 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 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. docker pull deepchemio/deepchem:2.4.0 If you want to know docker usages with deepchem in more detail, please check the document. 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. Getting Started The DeepChem project maintains an extensive collection of 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. 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. Supported Integrations * Weights & Biases: Track your DeepChem model's training and evaluation metrics. Gitter Join us on gitter at 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} } About Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology deepchem.io/ Topics deep-learning biology drug-discovery quantum-chemistry materials-science hacktoberfest Resources Readme License MIT license Code of conduct Code of conduct Stars 3.7k stars Watchers 153 watching Forks 1.3k forks Releases 16 Minor version bump for numpy Latest Jan 18, 2022 + 15 releases Packages 0 No packages published Used by 108 * @osbm * @karinazad * @Barabasi-Lab * @hom-bahrani * @wandb * @ChatterjeeAyan * @TomEphraimPerez * @Takaogahara + 100 Contributors 139 * @rbharath * @peastman * @nissy-dev * @lilleswing * @miaecle * @VIGNESHinZONE * @arunppsg * @seyonechithrananda * @atreyamaj * @Suzukazole * @joegomes + 128 contributors Languages * Python 98.1% * Jupyter Notebook 1.6% * Other 0.3% Footer (c) 2022 GitHub, Inc. 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