AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
☆876Oct 5, 2026Updated last week
Alternatives and similar repositories for REINVENT4
Users that are interested in REINVENT4 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A graph-based workflow manager for computational chemistry pipelines☆86Feb 18, 2026Updated 7 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆350Feb 22, 2026Updated 7 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- A tool for retrosynthetic planning☆904Apr 13, 2026Updated 5 months ago
- ☆377May 24, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The Open Free Energy toolkit☆341Updated this week
- ☆180Apr 22, 2022Updated 4 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆413Nov 16, 2023Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆390Sep 18, 2026Updated 3 weeks ago
- De Novo Drug Design with RNNs and Transformers☆187Feb 19, 2026Updated 7 months ago
- Official repository for the Boltz biomolecular interaction models☆4,244May 29, 2026Updated 4 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆953Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆2,497Sep 1, 2026Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆259Mar 22, 2026Updated 6 months ago
- 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.
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Plausibility checks for generated molecule poses.☆411Oct 3, 2026Updated last week
- A deep learning framework for molecular docking☆990Jun 29, 2026Updated 3 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆208Jan 14, 2026Updated 8 months ago
- A Euclidean diffusion model for structure-based drug design.☆532Jun 25, 2025Updated last year
- Practical Cheminformatics Tutorials☆1,328Aug 22, 2026Updated last month
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆101May 16, 2026Updated 4 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,081Sep 1, 2026Updated last month
- 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.
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆302Jun 3, 2026Updated 4 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆400Apr 17, 2024Updated 2 years ago
- Generative AI for designing easily synthesizable small molecule drugs☆235Apr 27, 2026Updated 5 months ago
- Refined and extended version of ChemTS☆123Jul 30, 2026Updated 2 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆221Apr 26, 2026Updated 5 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ☆61May 9, 2025Updated last year
- A universal structure-directed lead optimization☆80Jan 30, 2026Updated 8 months 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.
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,579May 2, 2025Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆168Jan 26, 2026Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated last week
- Benchmarks for generative chemistry☆536Feb 11, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆233Oct 1, 2026Updated last week
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 10 months ago