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alphafold

Open source code for AlphaFold.

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

ani1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

ase_ani

ANI-1 neural net potential with python interface (ASE)

avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

bioinformatics-coffee-hour

Short lessons from FAS Informatics coffee hour

biopython

Official git repository for Biopython (originally converted from CVS)

book

The Rust Programming Language

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

clean-code-in-python

Clean Code in Python, published by Packt

clean-code-in-python-1

Resources for the book Clean code in Python, and material for the talk at EuroPython 2016

cmder

Lovely console emulator package for Windows

comp6

COMP6 Benchmark dataset for ML potentials

dataprep

DataPrep — The easiest way to prepare data in Python

deep-learning-with-pytorch

Deep Learning with PyTorch, published by Packt

deepchem

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

demeter2

Inference of gene dependency from RNAi screening datasets.

dilbert

drug-repurposing-in-knime

An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data

effectivepython

Effective Python: Second Edition — Source Code and Errata for the Book

example-code-2e

Example code for Fluent Python, 2nd edition (O'Reilly, 2021)

fastjtnnpy3

AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

github-slideshow

A robot powered training repository :robot:

google-research

Google Research

gpu-jupyter

Leverage the flexibility of Jupyterlab through the power of your NVIDIA GPU to run your code from Tensorflow and Pytorch in collaborative notebooks on the GPU.

gpusimilarity

A Cuda/Thrust implementation of fingerprint similarity searching

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

keraspp

코딩셰프의 3분 딥러닝, 케라스맛