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
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆12Updated 6 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆11Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- pains filter using rdktit☆11Updated 10 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆23Updated 3 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 4 months ago
- ☆14Updated 2 years ago
- ☆10Updated 5 years ago
- Drug-Likeness☆14Updated 2 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year