Top 3 denovo open source projects

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

molecular-VAE

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

✭ 36

python machine-learning cheminformatics pytorch vae chemoinformatics denovo

RamaNet

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

✭ 41

python Jupyter Notebook machine-learning topology neural-network hpc pdb protein-structure dataset ab-initio amino-acids denovo protein-design rmsd denovo-design

1-3 of 3 denovo projects