bayer-science-for-a-better-life / neuraldecipherLinks
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
☆26Updated 4 years ago
Alternatives and similar repositories for neuraldecipher
Users that are interested in neuraldecipher are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆21Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆27Updated last year
- ☆28Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Mordred port in cpp☆49Updated 4 months ago
- ☆34Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆45Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 4 months ago
- ☆17Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- ☆30Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆23Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- Graph-based generative model☆25Updated 6 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year