bigchem / retrosynthesisLinks
Applying deep neural networks for retrosynthesis tasks
☆37Updated 5 years ago
Alternatives and similar repositories for retrosynthesis
Users that are interested in retrosynthesis are comparing it to the libraries listed below
Sorting:
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- ☆23Updated 5 years ago
- ☆25Updated 6 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆28Updated 3 years ago
- ☆41Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆56Updated last year
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆47Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆37Updated 4 years ago
- blogpost notebooks☆20Updated 5 years ago
- ☆38Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Implementation of MolSearch paper☆23Updated 2 years ago
- ☆37Updated last year
- ☆26Updated 3 years ago
- ☆27Updated 2 years ago
- ☆45Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆31Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- ☆27Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago