cadd-synthetic / GASA
Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
☆20Updated last year
Alternatives and similar repositories for GASA:
Users that are interested in GASA are comparing it to the libraries listed below
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆28Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 7 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆26Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆12Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated 5 months ago
- ☆19Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆25Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 8 months ago
- ☆21Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆21Updated 4 years ago
- Implementation of MolSearch paper☆22Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 10 months ago