HelloJocelynLu / EFGs
A simple molecule fragmentation method.
☆30Updated last year
Related projects ⓘ
Alternatives and complementary repositories for EFGs
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- ☆24Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆56Updated last year
- ☆56Updated 8 months ago
- ☆44Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- ☆21Updated 4 years ago
- ☆52Updated last year
- ☆24Updated 10 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- ☆21Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- ☆26Updated 7 months ago
- ☆18Updated last year
- ☆25Updated 4 years ago
- ☆24Updated 2 years ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- ☆28Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- SMARTS sanitization☆23Updated 2 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆17Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 2 months ago