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smilesdrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

smoldock

A protein-ligand docking software ! Modern C++, extensibility, and more !

solubility_afdesign

ssdraw

strife

structureanalyzer

A program analyzing 3D protein structures from PDB to generate 2D binding motives

svina

QVina 2, with a few added features for screening.

synthi

Open-source tool for synthons-based library design.

torsiondrive

Dihedral scanner with wavefront propagation

trrosetta2

Repository for publicly available deep learning models developed in Rosetta community

uni-dock

Uni-Dock: a GPU-accelerated molecular docking program

uni-gbsa

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

unidesign

a Unified platform for protein Design

vina-gpu

A heterogeneous OpenCL implementation of AutoDock Vina

vina-gpu-2.0

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

vinalc

A parallel molecular docking program based on AutoDock Vina

vinash

VinaSH: Improved Autodock Vina that accounts for Sigma Hole interactions.

vsflow

watertoolbox-protoms

What will be a set of tools to calculate the binding free energies of individual water molecules from GCMC titration simulations with ProtoMS.

watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

xtb

Semiempirical Extended Tight-Binding Program Package

yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

yank-entk

Based on YANK's alchemical free energy calculations encoded with Ensemble Toolkit and RADICAL-Pilot

zdd

Protein ligand docking