☆376May 24, 2025Updated last year
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:
- ☆179Apr 22, 2022Updated 4 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 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.☆381Mar 11, 2023Updated 3 years ago
- A tool for retrosynthetic planning☆872Apr 13, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆135Mar 16, 2023Updated 3 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆821Jun 22, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆98Aug 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…☆241Apr 21, 2026Updated 3 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆983Jul 8, 2024Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- A deep learning framework for molecular docking☆955Jun 29, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 5 months ago
- active learning for accelerated high-throughput virtual screening☆210Jun 15, 2024Updated 2 years ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- ☆137Nov 6, 2022Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆370Dec 8, 2021Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆183Feb 19, 2026Updated 5 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆191Dec 5, 2025Updated 7 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.
- ☆43Apr 21, 2022Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆292Jun 3, 2026Updated last month
- ☆24Jun 23, 2021Updated 5 years ago
- CReM: chemically reasonable mutations framework☆275Jul 9, 2026Updated last week
- Benchmarks for generative chemistry☆527Feb 11, 2024Updated 2 years ago
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated last month
- ☆28Oct 31, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 10 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- ☆68Oct 11, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆204Feb 12, 2023Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆61Feb 24, 2026Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,406Updated this week
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago