Hierarchical template correction for chemical reactions
☆23Aug 9, 2024Updated 2 years ago
Alternatives and similar repositories for templatecorr
Users that are interested in templatecorr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for the ASKCOS platform for prediction of chemical reactivity☆26Feb 24, 2022Updated 4 years ago
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 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.
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Deep Molecular Dreaming☆27May 25, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆93Aug 5, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- ☆37Jul 18, 2025Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 10 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆20Dec 8, 2020Updated 5 years ago
- ☆14Apr 4, 2025Updated last year
- SMARTS sanitization☆34Mar 2, 2026Updated 5 months ago
- ☆15Jan 21, 2025Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Sep 17, 2020Updated 5 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Library for processing molecules and reactions in python way☆53Updated this week
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 6 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- CGRs, molecules and reactions manipulation☆52Oct 31, 2022Updated 3 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Learning retrosynthetic pathway design using simulated experience☆19May 19, 2019Updated 7 years ago
- ☆54Aug 7, 2026Updated 3 weeks ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆33Mar 14, 2026Updated 5 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago