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3dmol.js

WebGL accelerated JavaScript molecular graphics library

aizynthfinder

A tool for retrosynthetic planning

alphafold

Open source code for AlphaFold.

biopython

Official git repository for Biopython (originally converted from CVS)

biosim4

Biological evolution simulator

bootstrap

The most popular HTML, CSS, and JavaScript framework for developing responsive, mobile first projects on the web.

casp-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

compchem-software-development

A primer on software development best practices for computational chemistry

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

deepchem

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

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

dockstream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

e3nn

A modular framework for neural networks with Euclidean symmetry

explainx

Explainable AI framework for data scientists. Explain & debug any blackbox machine learning model with a single line of code. We are looking for co-authors to take this project forward. Reach out @ [email protected]

generative_agents

Generative Agents: Interactive Simulacra of Human Behavior

jupyter-dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

langflow

⛓️ Langflow is a UI for LangChain, designed with react-flow to provide an effortless way to experiment and prototype flows.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

patent-reaction-extraction

Text mining of chemical reactions

pylj

Teaching Utility for Classical Atomistic Simulation.

pyscf

Python module for quantum chemistry

pyscreener

pythonic interface to virtual screening software

python-patterns

A collection of design patterns/idioms in Python

rosalind

sktime

A unified framework for machine learning with time series

streamlit-component-template

Templates and example code for creating Streamlit Components

templatecorr

Hierarchical template correction for chemical reactions

torchdrug

A powerful and flexible machine learning platform for drug discovery