Applying deep neural networks for retrosynthesis tasks
☆37Mar 2, 2020Updated 6 years ago
Alternatives and similar repositories for retrosynthesis
Users that are interested in retrosynthesis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Jan 1, 2020Updated 6 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 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.
- ☆10Dec 17, 2020Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- ☆68Jan 29, 2020Updated 6 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆139Dec 10, 2022Updated 3 years ago
- ☆23Aug 25, 2023Updated 2 years ago
- Software package for computer aided synthesis planning☆263Nov 27, 2023Updated 2 years ago
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆169Jul 9, 2022Updated 3 years ago
- ☆28Sep 30, 2022Updated 3 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆61Jun 29, 2023Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆16May 25, 2025Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆67Sep 9, 2019Updated 6 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Network representation learning on drug-target-side effects-indication graphs for side effect prediction☆13Feb 4, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆25Jun 10, 2021Updated 4 years ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- ☆45May 12, 2020Updated 6 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆424Apr 18, 2022Updated 4 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago