gashawmg / molecular-descriptors
☆21Updated last year
Alternatives and similar repositories for molecular-descriptors:
Users that are interested in molecular-descriptors are comparing it to the libraries listed below
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last week
- Few-shot machine learning for low-data drug discovery.☆19Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Molecular vectorization and batch generation☆52Updated 4 years ago
- A simple molecule fragmentation method.☆34Updated last year
- ☆25Updated last year
- ☆17Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆31Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- ☆56Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- ☆30Updated 2 years ago
- MGA☆42Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆16Updated 2 years ago
- ☆26Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆47Updated 5 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- ☆14Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆27Updated 4 months ago
- ☆55Updated last year