clinfo / ReTReK
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
☆30Updated last year
Alternatives and similar repositories for ReTReK:
Users that are interested in ReTReK are comparing it to the libraries listed below
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- ☆28Updated last year
- ☆21Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆21Updated 7 months ago
- A bayesian retrosynthesis algorithm☆12Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 6 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- Optimized version of the Reaction Decoder Tool (RDTool)☆16Updated 4 years ago
- ☆44Updated 4 years ago
- ☆19Updated last year
- Computer-aided synthesis planning☆25Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated last month
- ☆56Updated last year
- Twitter retrosynthesis bot☆12Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- ☆26Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆33Updated 11 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 2 months ago
- ☆24Updated last year