Scripts to do docking, single virtual screening, and etc.

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

RF-Score-VS binary

The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

DECIMER: Deep Learning for Chemical Image Recognition using Efficient-Net V2 + Transformer

Computational toolbox for virtual High Throughput Screening

AutoDock Vina

Parallel Molecular Docking using PLANTS software

an integrated tool for molecular docking and virtual screening

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

Interfacing RDKit and AutoDock

SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation

Computational Chemistry Workflows

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with …