Stars
Scripts to do docking, single virtual screening, and etc.
deGrootLab / pmx
Forked from dseeliger/pmxToolkit for free-energy calculation setup/analysis and biomolecular structure handling
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
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
SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
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 …