Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
☆30Jan 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:
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- ☆78May 21, 2024Updated last year
- ☆12Jun 11, 2025Updated 9 months ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆59Jun 29, 2023Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Feb 25, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆167Jul 9, 2022Updated 3 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Mar 7, 2023Updated 3 years ago
- Package for Retrosynthetic Planning☆190Updated this week
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆32Apr 21, 2024Updated last year
- ☆14Aug 5, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- ☆97Dec 19, 2022Updated 3 years ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆30Feb 24, 2025Updated last year
- ☆41Aug 4, 2023Updated 2 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆115Jan 20, 2021Updated 5 years ago
- ☆31Mar 14, 2021Updated 5 years ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 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
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 5 months ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆20Oct 15, 2024Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Source code of MOLLEO☆53Jul 8, 2025Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- 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.
- Official code repository for the paper READRetro: Natural Product Biosynthesis Planning with Retrieval-Augmented Dual-View Retrosynthesis☆22Jun 8, 2024Updated last year
- MOlecule fRagmenTAtion fRamework☆29Updated this week
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆60Feb 24, 2026Updated last month
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Nov 19, 2024Updated last year
- ☆24Aug 24, 2023Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- Tahoe-x1 is a single cell foundation model designed for gigascale datasets☆142Jan 29, 2026Updated last month