Lleyton-Ariton / molecule-generation
Molecular SMILE generation with recurrent neural networks
☆19Updated 8 months ago
Alternatives and similar repositories for molecule-generation:
Users that are interested in molecule-generation are comparing it to the libraries listed below
- ☆26Updated 2 years ago
- ☆19Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆15Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- ☆28Updated last year
- ☆25Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆17Updated 4 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆21Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆23Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 8 months ago
- ☆56Updated last year
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 2 years ago
- ☆16Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- ☆24Updated 2 years ago
- ☆25Updated 5 years ago
- ☆56Updated 2 years ago
- ☆13Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆13Updated 3 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆9Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆76Updated last year