☆373May 24, 2025Updated 11 months ago
Alternatives and similar repositories for Reinvent
Users that are interested in Reinvent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆178Apr 22, 2022Updated 4 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Jul 20, 2021Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- A tool for retrosynthetic planning☆822Apr 13, 2026Updated 2 weeks 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.
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆132Mar 16, 2023Updated 3 years ago
- ☆66Mar 11, 2023Updated 3 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆747Mar 31, 2026Updated last month
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆96Aug 25, 2021Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆232Apr 21, 2026Updated last week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆966Jul 8, 2024Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- A deep learning framework for molecular docking☆901Feb 26, 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.
- A script to run structural alerts using the RDKit and ChEMBL☆165Feb 17, 2026Updated 2 months ago
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- ☆136Nov 6, 2022Updated 3 years ago
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆368Dec 8, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- ☆43Apr 21, 2022Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 4 months ago
- 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.
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- ☆24Jun 23, 2021Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months ago
- CReM: chemically reasonable mutations framework☆268Mar 17, 2026Updated last month
- De Novo Drug Design with RNNs and Transformers☆180Feb 19, 2026Updated 2 months ago
- Benchmarks for generative chemistry☆515Feb 11, 2024Updated 2 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- Refined and extended version of ChemTS☆121Apr 5, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated last month
- ☆67Oct 11, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,347Apr 24, 2026Updated last week
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 8 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆992Updated this week