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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17 of 5,923 resources
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.
Interaction Fingerprints for protein-ligand complexes and more.
A collection of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and transport processes.
Parameter/topology editor and molecular simulator with visualization capability.
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.
Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.
A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.
File parser/converter for QM, MD and plane-wave DFT programs.
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.
Psi4-based reference implementations and Jupyter notebook-based tutorials for foundational quantum chemistry methods.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.
A calculator incorporating various empirical pair and many-body potentials.