A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

Bayesian Optimization and Design of Experiments

HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer

FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Rapid generation of high-quality structure figures for publication with PyMOL-PUB

A generative model for programmable protein design

Diffusion-based all-atom protein generative model.

pyPept: a python library to generate atomistic 2D and 3D representations of peptides

Making Protein folding accessible to all!

The Enhanced Database of Interacting Protein Structures for Interface Prediction

NES Super Mario Bros level 1 written in pure sed!

A tool to find cavities, pockets, and pores within a protein structure at variable resolution

Physicochemical properties, indices and descriptors for amino-acid sequences.

Repository accompanying the Peptide Screening paper by Charih et al.

python tools for TCR:peptide-MHC modeling and analysis

Make awesome Word Search puzzles!

Code for running RFdiffusion

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds

A library of free open source icons for science illustrations in biology and chemistry

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

A simplified implementation of DSSP algorithm for PyTorch and NumPy

Deep Learning Examples

Cloud-based molecular simulations for everyone

Make a bunch of molecules