A repository for evaluating single-step retrosynthesis algorithms
☆20Jul 23, 2024Updated last year
Alternatives and similar repositories for EvalRetro
Users that are interested in EvalRetro are comparing it to the libraries listed below
Sorting:
- Reinforcement learning environments for process control applications.☆74Nov 10, 2025Updated 4 months ago
- 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
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 10 months ago
- 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
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆59Jun 29, 2023Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆124Jul 14, 2025Updated 8 months ago
- ☆66May 25, 2021Updated 4 years ago
- Official implementation of the paper “Limeade: Let integer molecular encoding aid”☆31Apr 16, 2025Updated 11 months ago
- Imperial Chemistry department's introduction to programming using Python☆10Jun 7, 2025Updated 9 months ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 3 years ago
- Interactif molecule representations / drawing as react components☆10Feb 18, 2026Updated last month
- ☆14Dec 2, 2024Updated last year
- ☆13May 21, 2023Updated 2 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆251Oct 11, 2024Updated last year
- Encoder-decoders for translating different chemical formats.☆19Sep 17, 2025Updated 6 months ago
- ☆16Apr 24, 2025Updated 10 months ago
- Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy St…☆12Feb 24, 2020Updated 6 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
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆48Jul 23, 2025Updated 7 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)☆15Jun 14, 2022Updated 3 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆21Jan 25, 2021Updated 5 years ago
- Machine learning lecture (3Q) materials in Tokyo Tech☆11Nov 24, 2021Updated 4 years ago
- Posterior Refinement Improves Sample Efficiency in Bayesian Neural Networks☆10Oct 21, 2022Updated 3 years ago
- Render viral capsids in the browser and export SVG.☆12Aug 19, 2025Updated 7 months ago
- [NAACL(2019)] Generating Knowledge Graph Paths from Textual Definitions using Sequence-to-Sequence Models☆11Apr 27, 2022Updated 3 years ago
- ☆67Nov 7, 2023Updated 2 years ago
- ☆13Oct 6, 2024Updated last year
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal…☆13Feb 11, 2023Updated 3 years ago
- ☆11Jun 11, 2025Updated 9 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- [WNGT(2019)] On the Importance of the Kullback-Leibler Divergence Term in Variational Autoencoders for Text Generation☆11Apr 27, 2022Updated 3 years ago