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:
- ☆27Updated last year
- ☆28Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆21Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆28Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆45Updated 4 years ago
- ☆11Updated last year
- faster docking☆19Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year