clinfo / ReTReKLinks
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
☆33Updated 2 years ago
Alternatives and similar repositories for ReTReK
Users that are interested in ReTReK are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 9 months ago
- ☆46Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆56Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆35Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- ☆25Updated 5 years ago
- ☆15Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- ☆26Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆25Updated last year