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.
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22 of 6,565 resources
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.
Python Library for Automating Molecular Simulation: input preparation, job execution, file management, output processing and building data workflows.
Open source PEM (Proton Exchange Membrane) fuel cell simulation tool.
A package to 'build' collections of materials properties from the output of computational materials calculations.
A Simulation Tool for Fractured and Deformable Porous Media.
atomate2 is a library of computational materials science workflows.
A quantum chemistry package written in Python.
Parameter/topology editor and molecular simulator with visualization capability.
A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.
Interaction Fingerprints for protein-ligand complexes and more.
A tool and library for creating quantum chemistry input files.
Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.
The "FRamewOrk for Molecular AGgregate Excitations" enables localised QM/QM' excited state calculations in a solid state environment.
File parser/converter for QM, MD and plane-wave DFT programs.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
A library for computational chemistry (DFT) for input file generation, data extraction, method screening and analysis.
A library for estimating thermochemical properties of molecules and adsorbates using group additivity.
General purpose tools for high-throughput catalysis.
A module for solving and visualizing the Schrödinger equation.
Usage-Instructions) - A program to visualize reaction networks.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.