n-yoshikawa / ob-fragment-generationLinks
☆13Updated 6 years ago
Alternatives and similar repositories for ob-fragment-generation
Users that are interested in ob-fragment-generation are comparing it to the libraries listed below
Sorting:
- ☆12Updated 6 years ago
- ☆12Updated 4 years ago
- ☆12Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆11Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆14Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆9Updated last month
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆23Updated 3 months ago
- ☆20Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 10 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆17Updated 4 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago