aspuru-guzik-group / dionysusLinks
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b
☆21Updated 2 years ago
Alternatives and similar repositories for dionysus
Users that are interested in dionysus are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆50Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆31Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- ☆58Updated 4 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆55Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆58Updated last year
- Converts clipboard content to smiles and much more☆64Updated last year
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆76Updated 3 weeks ago
- ☆47Updated 5 years ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Yet another ML method comparison☆16Updated 2 years ago
- ☆77Updated 2 years ago
- ☆35Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆64Updated 5 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- ☆29Updated 2 years ago
- ☆40Updated 3 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month