reymond-group / RingBreakerLinks
Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intended as supplementary material to the published paper.
☆11Updated 5 years ago
Alternatives and similar repositories for RingBreaker
Users that are interested in RingBreaker are comparing it to the libraries listed below
Sorting:
- Twitter retrosynthesis bot☆13Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆40Updated 2 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- ☆13Updated 2 years ago
- cime public repository☆33Updated 2 years ago
- ☆12Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 9 months ago
- ☆34Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆12Updated 3 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆21Updated 4 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆33Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆27Updated last year
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆9Updated 3 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- ☆45Updated 4 years ago
- Tools to train synthesis prediction models☆25Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago
- ☆20Updated 2 years ago
- Computer-aided synthesis planning☆28Updated 2 months ago
- ☆16Updated last year
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year