AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
☆803Jun 22, 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☆79Feb 18, 2026Updated 4 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 2 months ago
- ☆179Apr 22, 2022Updated 4 years ago
- ☆375May 24, 2025Updated last year
- A tool for retrosynthetic planning☆860Apr 13, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆186Feb 19, 2026Updated 4 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- List of Molecular and Material design using Generative AI and Deep Learning☆944Jun 27, 2026Updated last week
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,395Jun 12, 2026Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated last week
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆389Apr 17, 2024Updated 2 years ago
- Practical Cheminformatics Tutorials☆1,271May 2, 2026Updated 2 months 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.
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆514Jun 25, 2025Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆134Mar 16, 2023Updated 3 years ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆324Feb 22, 2026Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆224Jun 1, 2026Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,535May 2, 2025Updated last year
- ☆42Mar 26, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular Processing Made Easy.☆539May 20, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last month
- A deep learning framework for molecular docking☆943Jun 21, 2026Updated last week
- CReM: chemically reasonable mutations framework☆276Jun 17, 2026Updated 2 weeks ago
- Benchmarks for generative chemistry☆524Feb 11, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆231May 27, 2025Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 6 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.
- Some useful RDKit functions☆234Jun 1, 2026Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆374Updated this week
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,027Updated this week
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆161May 14, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 3 weeks ago
- ☆54Jan 17, 2026Updated 5 months ago