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:
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Open-source tool for synthons-based library design.☆85Updated 11 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆61Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆83Updated 3 weeks ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆17Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Generates and scores synthetically tractable elaborations from fragment screens☆19Updated last month
- ☆26Updated 3 years ago
- ☆35Updated last year
- Tools to train synthesis prediction models☆29Updated last year
- ☆55Updated 3 weeks ago
- ☆56Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆84Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- SMARTS sanitization☆32Updated 7 months ago
- Twitter retrosynthesis bot☆13Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆47Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago