screenlamp is a Python toolkit for hypothesis-driven virtual screening
APACHE-2.0 License
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[CVPR'23, Highlight] ECON: Explicit Clothed humans Optimized via Normal integration
A novel approach to pose selection in protein-ligand docking based on graph theory.
QM-based enzyme model generation and validation.
Open source code for AlphaFold.
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
A collection of useful tutorials for Protein Science
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A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic ...
Quantitative Image Analysis in C++, MATLAB and Python
Folding@home COVID-19 efforts
A materials discovery algorithm geared towards exploring high-performance candidates in new chemi...
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Automated Multi-Locus Sequence Analysis phylogenetic tree construction software
Gaussian processes framework in python
A library of extension and helper modules for Python's data analysis and machine learning libraries.