SMARTS sanitization
☆32Mar 2, 2026Updated 3 weeks ago
Alternatives and similar repositories for rdcanon
Users that are interested in rdcanon are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- ☆17Dec 5, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated last month
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆48Jul 23, 2025Updated 8 months ago
- 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.
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆47Jan 27, 2026Updated 2 months ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- ☆22Jul 25, 2024Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 10 months 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
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 2023Updated 2 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆30Apr 9, 2025Updated 11 months ago
- Package for Retrosynthetic Planning☆190Updated this week
- BigSMILES☆10Jun 16, 2024Updated last year
- ☆23Dec 4, 2024Updated last year
- ☆13May 21, 2023Updated 2 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆68Nov 7, 2023Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 2025Updated 11 months ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- ☆34Jul 19, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆36Dec 2, 2025Updated 3 months ago
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- A Sequence Generation Model for Reaction Diagram Parsing☆108Sep 18, 2023Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆167Jul 9, 2022Updated 3 years ago
- ☆22Aug 1, 2023Updated 2 years ago
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆36Dec 21, 2025Updated 3 months ago
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆21Aug 30, 2025Updated 6 months ago