jsschreck / retroRL
Learning retrosynthetic pathway design using simulated experience
☆18Updated 5 years ago
Alternatives and similar repositories for retroRL:
Users that are interested in retroRL are comparing it to the libraries listed below
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- ☆21Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆19Updated 3 years ago
- ☆25Updated 5 years ago
- Scaffold Network Generator☆7Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- Graph-based generative model☆23Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- ☆12Updated 4 years ago
- ☆17Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- Implementation of MolSearch paper☆22Updated last year
- ☆30Updated 2 years ago
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- ☆14Updated 3 years ago
- ☆17Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- A bayesian retrosynthesis algorithm☆12Updated 4 years ago
- ☆24Updated 2 years ago
- ☆17Updated 2 years ago
- ☆24Updated last year
- ☆15Updated 5 years ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago