☆32Aug 28, 2025Updated 10 months ago
Alternatives and similar repositories for GPT_3DSMILES
Users that are interested in GPT_3DSMILES are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 5 months ago
- ☆78Feb 17, 2026Updated 5 months ago
- ☆30Feb 27, 2026Updated 4 months ago
- ☆13May 18, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 11 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆23Mar 8, 2024Updated 2 years ago
- ☆11Jun 16, 2024Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Apr 6, 2026Updated 3 months ago
- Score-based 3D molecule generation with neural fields - NeurIPS 2024☆27Dec 3, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated last year
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆13Jul 5, 2024Updated 2 years ago
- ☆16Feb 20, 2024Updated 2 years ago
- ☆66Nov 28, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Jun 17, 2026Updated last month
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆24Oct 31, 2025Updated 8 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated 10 months ago
- ☆39Jun 30, 2024Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Protein-peptide docking with ESMFold language model☆16May 30, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Language models for drug discovery using torchrl☆119Apr 12, 2026Updated 3 months ago
- ☆14May 15, 2024Updated 2 years ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆192Jan 14, 2026Updated 6 months ago
- ☆43Sep 24, 2025Updated 10 months ago
- Python rich client for visual protein Sequence to Structure Analysis☆22Mar 31, 2026Updated 3 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- ☆24Jul 5, 2023Updated 3 years ago
- Machine Learning based toxicity prediction tool for small molecules.☆11Feb 13, 2024Updated 2 years ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆40Mar 27, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- pythonic interface to virtual screening software☆93Sep 4, 2025Updated 10 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆118Oct 27, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago