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:
- ☆21Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆12Updated 4 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Updated 2 years ago
- cime public repository☆33Updated 2 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Updated 3 years ago
- ☆27Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago
- ☆25Updated 6 years ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆28Updated 10 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆22Updated 11 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 2 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- ☆32Updated 7 months ago
- ☆23Updated 5 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago