NVIDIA-Digital-Bio / genmolLinks
GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular representation.
☆147Updated 2 weeks ago
Alternatives and similar repositories for genmol
Users that are interested in genmol are comparing it to the libraries listed below
Sorting:
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- GPU-accelerated molecular docking software: Uni-Dock 2☆44Updated this week
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated 3 weeks ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Python3 translation of AutoDockTools☆130Updated last year
- ☆67Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆127Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 6 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆134Updated 2 weeks ago
- ☆129Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆30Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆77Updated 8 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆118Updated 9 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆221Updated 2 weeks ago
- A universal structure-directed lead optimization☆63Updated 9 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 7 months ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- PandaDock: A Physics-Based Molecular Docking using Python☆88Updated 3 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆159Updated 3 weeks ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆146Updated 10 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆113Updated 2 years ago
- CheMeleon Descriptor-based Foundation Model☆96Updated last week
- De novo drug design with deep interactome learning☆41Updated 6 months ago