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 prioritizes general applicability in reaction optimization☆22Mar 7, 2025Updated 11 months ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 9 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
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 10 months ago
- Reinforcement learning environments for process control applications.☆74Nov 10, 2025Updated 3 months 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
- ☆13May 21, 2023Updated 2 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆58Jun 29, 2023Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆124Jul 14, 2025Updated 7 months ago
- ☆66May 25, 2021Updated 4 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 7 months ago
- ☆19Jan 24, 2023Updated 3 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆81Mar 26, 2022Updated 3 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
- ☆22Aug 1, 2023Updated 2 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆23Aug 24, 2023Updated 2 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- A Library for Gaussian Processes in Chemistry☆249Oct 11, 2024Updated last year
- Official implementation of the paper “Limeade: Let integer molecular encoding aid”☆31Apr 16, 2025Updated 10 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- SMARTS sanitization☆32May 30, 2025Updated 9 months ago
- ☆65Nov 7, 2023Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Jul 17, 2024Updated last year
- Machine learning lecture (3Q) materials in Tokyo Tech☆11Nov 24, 2021Updated 4 years ago
- ☆36Jun 4, 2024Updated last year
- ☆14Dec 2, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated 3 weeks ago
- Imperial Chemistry department's introduction to programming using Python☆10Jun 7, 2025Updated 8 months ago
- Session material and solutions for the Beginner's Python course at the AstraZeneca Code Club☆20Jul 20, 2023Updated 2 years ago
- Home of the Martini 3 Sterol Parameters☆13Oct 10, 2023Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- Interactif molecule representations / drawing as react components☆10Feb 18, 2026Updated last week
- ☆10Apr 29, 2024Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago