Find open-source science resources
A directory of tools, AI models, datasets, and research resources for biotech, bioinformatics, and other scientific fields. Aggregated from curated GitHub awesome-lists, HuggingFace, bio.tools, Bioconductor, and more.
Filters
Health
Domain
Language
License(1)
Source(1)
Type
35 of 7,083 resources
Provides functionality for producing geometric representations of protein and RNA structures, and biological interaction networks.
Ensemble of automated machine learning protocols that can be run sequentially through a single command line. The program works for regression and classification problems.
A benchmark for ML-guided high-throughput materials discovery.
A toolkit for visualizations in materials informatics.
Ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files.
Open source PEM (Proton Exchange Membrane) fuel cell simulation tool.
The "FRamewOrk for Molecular AGgregate Excitations" enables localised QM/QM' excited state calculations in a solid state environment.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
High-throughput PubChem client for batch queries with caching, validation, rate-limit-aware retries, and a simple CLI.
Library for fast calculations of **mo**lecula**r** **fe**at**u**re**s** from 3D structures for machine learning with a focus on steric descriptors.
A library and command-line tool for building and analyzing complex homogeneous microkinetic models from quantum chemistry calculations, with support for quasi-harmonic thermochemistry, quantum tunnelling corrections, molecular symmetries and more.
Neural Network Force Field based on PyTorch.
A package for creating fast and accurate interatomic potentials.
Automate downloading, opening, and parsing DrugBank.
A package for accessing data from the NIST webbook...
End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)
AstraZeneca's industrial-grade retrosynthetic planning tool using MCTS to recursively decompose molecules into purchasable precursors, with multi-step route scoring and support for custom one-step models (v4.0, 2024)
Tool to build force field input files for molecular simulation.
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.
ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).
Experiments with expanded ensembles to explore chemical space.
Automate downloading and querying the latest (or a given) version of ChEMBL.
Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)
A library for estimating thermochemical properties of molecules and adsorbates using group additivity.
A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).
A benchmarking platform for molecular generation models.
A package for benchmarking of models for _de novo_ molecular design.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
A deep learning framework (based on Chainer) with applications in Biology and Chemistry.
A platform for graph-based molecular generation using graph neural networks.
Enables machine learning on three-dimensional molecular structure.
a robust molecular representation learning framework against distribution shifts.
Hierarchical Generation of Molecular Graphs using Structural Motifs.