n-yoshikawa / ob-fragment-generation
☆12Updated 5 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
- ☆12Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated 11 months ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13Updated 11 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- pains filter using rdktit☆11Updated 10 years ago
- ☆12Updated 6 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- ☆27Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- ☆13Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆12Updated 8 months ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆18Updated 2 years ago