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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13 of 5,923 resources
Automates and standardizes ligand preparation for AutoDock Vina.
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
A swiss army knife for manipulating and editing PDB files.
A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)
Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)
A Python package for protein dynamics analysis
Deep learning library for Chemistry based on Tensorflow
Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)
Tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.
[RDKit](http://www.rdkit.org/) and [OSRA](https://cactus.nci.nih.gov/osra/) in the [Bottle](http://bottlepy.org/docs/dev/) on [Tornado](http://www.tornadoweb.org/en/stable/).
OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.
DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.
Toolkit for processing molecules, reactions and condensed graphs of reactions. Can be used for chemical standardization, MCS search, tautomers generation with backward compatibility to RDKit and NetworkX.