lich-uct / syba
Synthetic Bayesian Classification
☆42Updated 4 years ago
Alternatives and similar repositories for syba
Users that are interested in syba are comparing it to the libraries listed below
Sorting:
- ☆45Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Mordred port in cpp☆49Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆29Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆34Updated last year
- ☆28Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆21Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆56Updated 2 years ago
- ☆73Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- A fragment-based molecular assembly toolkit☆32Updated last week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Twitter retrosynthesis bot☆12Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year