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Code for deep learning guided design of dynamic proteins
BRAID is a department within Genentech dedicated to advancing biological and clinical sciences through artificial intelligence.
A Python framework for the rapid modeling of glycans
Genome modeling and design across all domains of life
A growing collection of bioinformatics tutorials, project guides, tools, and articles I’ve developed to make bioinformatics more accessible.
Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Distance-based Analysis of DAta-manifolds in python
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
The Superposition of Diffusion Models Using the Itô Density Estimator
Arduino library for the MS5803_14BA pressure sensor from Measurement Specialties. Communicates via I2C.
Mixed continous/categorical flow-matching model for de novo molecule generation.
Python implementation of 3D Zernike moments with PyTorch
Python implementation of 3D Zernike moments with NumPy
Score-based 3D molecule generation with neural fields
A comprehensive library for computational molecular biology
Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
This is the offical codebase to reproduce and use EVOLVEpro, a model for in silico directed evolution of protein activities using few-shot active learning.
PLM based active learning model for protein engineering
Pyrite is a Blender plugin that imports the atomic motions captured by molecular dynamics simulations. Using Pyrite, these motions can be rendered using Blender's state-of-the-art computer-graphics…
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
A pocket volume analyzer for use in protein modeling.