Stars
PaCS-MD (Parallel cascade selection molecular dynamics)
Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
Biomolecular_Environment_Mimicking_Model_(BEMM)_Geneletaor
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A dependency-free cross-platform swiss army knife for PDB files.
LogP-corrected Membrane Docking for Ligand-Protein Complexes
Interaction Fingerprints for protein-ligand complexes and more
Compressing protein structures effectively with torsion angles
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) ca…
Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol
Python package built around protein structure and dynamics. OpenBabel-inspired objects.
A Euclidean diffusion model for structure-based drug design.
Friends don't let friends make certain types of data visualization - What are they and why are they bad.
Bayesian Optimization with Pretrained Protein Sequence Models
A feature-rich command-line audio/video downloader
RAxML Next Generation: faster, easier-to-use and more flexible
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online