Stars
The Torch-MLIR project aims to provide first class support from the PyTorch ecosystem to the MLIR ecosystem.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Uni-Dock: a GPU-accelerated molecular docking program
OpenMM plugin to define forces with neural networks
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on…
Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. Th…
Updated version of Silicos-it's shape-based alignment tool
GPU-accelerated molecular docking software: Uni-Dock 2
Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics
Modern and fast molecular analysis and modeling library for C++ and Python
C++/Python Library for Systematic Chemical Space Exploration
EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/
Framework for molecular docking with population-based metaheuristics
REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments