RetroChimera: a frontier retrosynthesis model built on ensembling
☆77Oct 7, 2026Updated this week
Alternatives and similar repositories for retrochimera
Users that are interested in retrochimera are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Package for Retrosynthetic Planning☆212Updated this week
- Computer-aided synthesis planning☆61Sep 16, 2026Updated 3 weeks ago
- Simple User-Friendly Reaction Format☆19Aug 5, 2026Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated 3 weeks ago
- Modular deep learning framework for chemical reactions☆74May 12, 2026Updated 4 months 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.
- ⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space☆60Updated this week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Sep 28, 2026Updated last week
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆33Apr 21, 2024Updated 2 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Repository for training, evaluating and using synthesis prediction models☆20Aug 13, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆89Dec 21, 2025Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- Minimal implementation of graph attention student model architecture☆12Aug 15, 2026Updated last month
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Generates and scores synthetically tractable elaborations from fragment screens☆23Aug 3, 2026Updated 2 months ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 7 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆47Aug 23, 2026Updated last month
- 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.
- md++ code☆14Oct 1, 2026Updated last week
- ☆64Jun 30, 2025Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆11Jul 15, 2024Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆58Aug 24, 2026Updated last month
- Foster the development of impactful AI models in drug discovery.☆145Aug 22, 2025Updated last year
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 6 months ago
- Heterogeneous Molecular Graph Neural Network☆28Sep 29, 2020Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Kinase-Substrate Enrichment Analysis (KSEA) App☆10May 2, 2017Updated 9 years ago
- Links to books, webpages, essays, apps, and other stuff from the internet.☆27Oct 24, 2025Updated 11 months ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆20Jun 28, 2023Updated 3 years ago
- PROTAC-Splitter: a machine learning framework designed for automated annotation of PROTAC substructures.☆30Sep 30, 2026Updated last week
- ☆16Apr 16, 2025Updated last year
- ☆51Dec 2, 2025Updated 10 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 years ago