Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
☆31Jan 23, 2025Updated last year
Alternatives and similar repositories for desp
Users that are interested in desp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Mar 10, 2026Updated 6 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- ☆80May 21, 2024Updated 2 years ago
- [KDD 2026] Chem-R: Learning to Reason as a Chemist☆31Oct 19, 2025Updated 11 months ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆62Jun 29, 2023Updated 3 years 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.
- ☆13Jun 11, 2025Updated last year
- Finding organic reaction mechanism with reaction and mechanistic templates☆11Feb 8, 2026Updated 7 months ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆34Apr 21, 2024Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆30May 7, 2026Updated 4 months ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆175Jul 9, 2022Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated 2 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆65Mar 7, 2023Updated 3 years 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.
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- Package for Retrosynthetic Planning☆210Updated this week
- Large scale chemical space visualization using BBLean clustering based linear maps.☆28Updated this week
- ☆124Jan 20, 2021Updated 5 years ago
- ☆99Dec 19, 2022Updated 3 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- ☆89Mar 12, 2018Updated 8 years ago
- ☆32Mar 14, 2021Updated 5 years ago
- ☆47Aug 4, 2023Updated 3 years 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.
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 3 years ago
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated last month
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 4 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- ☆20May 25, 2026Updated 3 months ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆21Oct 15, 2024Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Official code repository for the paper READRetro: Natural Product Biosynthesis Planning with Retrieval-Augmented Dual-View Retrosynthesis☆24Jun 8, 2024Updated 2 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.
- RetroChimera: a frontier retrosynthesis model built on ensembling☆55Updated this week
- MOlecule fRagmenTAtion fRamework☆36Updated this week
- ☆15Dec 4, 2023Updated 2 years ago
- ☆16Aug 5, 2024Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆84Jun 1, 2025Updated last year
- ☆24Aug 24, 2023Updated 3 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year