jidushanbojue / YaSAScoreLinks
Prediction of compound synthesis accessibility bashed on reaction knowledge graph
☆18Updated 3 years ago
Alternatives and similar repositories for YaSAScore
Users that are interested in YaSAScore are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- ☆26Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆12Updated 3 years ago
- ☆9Updated 3 years ago
- cime public repository☆33Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- ☆25Updated 5 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- ☆31Updated 3 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆19Updated 7 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆16Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆16Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago