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
☆20Updated 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 6 months ago
- ☆31Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 10 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- ☆55Updated 2 months ago
- ☆28Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆50Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- Synthesis generative model☆47Updated 4 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 3 months ago
- ☆36Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- ☆35Updated last year
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- ☆76Updated 2 years ago
- Converts clipboard content to smiles and much more☆62Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆37Updated 2 years ago
- ☆46Updated 4 years ago
- ☆92Updated last year
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆64Updated 4 years ago