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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16 of 5,923 resources
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.
Automate downloading, opening, and parsing DrugBank.
A package for accessing data from the NIST webbook...
Tool to build force field input files for molecular simulation.
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.
A package for creating fast and accurate interatomic potentials.
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.
A library for estimating thermochemical properties of molecules and adsorbates using group additivity.
A package for benchmarking of models for _de novo_ molecular design.
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.