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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14 of 6,573 resources
Aims to provide useful high-level interfaces that make ML for materials science as easy as possible.
An interactive structure/property explorer for materials and molecules.
A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.
A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.
A tool and library for creating quantum chemistry input files.
Calculate mass, elemental composition, and mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.
Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.
A module for solving and visualizing the Schrödinger equation.
Library with several compositional and structural material descriptors, along with a few pre-trained neural network models of material properties.
A Deep Learning Library for Compound and Protein Modeling DTI, Drug Property, PPI, DDI, Protein Function Prediction.
Psi4-based reference implementations and Jupyter notebook-based tutorials for foundational quantum chemistry methods.
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.
Jupyter Widgets to interact with molecular datasets.