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 6 years ago
- ☆21Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆43Updated 5 years ago
- ☆25Updated 5 years ago
- ☆37Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- ☆46Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆26Updated last year
- ☆46Updated 2 years ago
- ☆33Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆28Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆55Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆23Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- source code for deppHop☆36Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- ☆28Updated last year
- ☆14Updated 3 years ago