Optimized version of the Reaction Decoder Tool (RDTool)
☆18Sep 17, 2020Updated 5 years ago
Alternatives and similar repositories for RDTool
Users that are interested in RDTool are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆80Updated this week
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 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.
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Name Reaction Ontology☆47Jan 26, 2026Updated 2 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Reaction-Conditioned Virtual Screening of Enzymes☆42Jun 11, 2025Updated 9 months ago
- Python package to atom map, correct and suggest enzymatic reactions☆43Apr 11, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- ☆45May 12, 2020Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- ☆27Mar 31, 2023Updated 2 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated last month
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 5 years ago
- The core part of Atomic Charge Calculator III.☆29Updated this week
- 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.
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ☆19Jul 8, 2022Updated 3 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆167Jul 9, 2022Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- notebook repository☆12Jan 17, 2022Updated 4 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.
- ☆13Aug 5, 2025Updated 7 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- ☆19Dec 1, 2025Updated 3 months ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆206Aug 12, 2021Updated 4 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago