clinfo / ReTReKLinks
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
☆35Updated 2 years ago
Alternatives and similar repositories for ReTReK
Users that are interested in ReTReK are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆15Updated 2 years ago
- ☆58Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆47Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- ☆24Updated last week
- Generates and scores synthetically tractable elaborations from fragment screens☆17Updated this week
- ☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆25Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆81Updated 4 months ago
- An open library to work with pharmacophores.☆47Updated 2 years ago
- ☆26Updated 3 years ago
- Thompson Sampling☆78Updated 6 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 11 months ago
- ☆27Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago