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 5 years ago
Alternatives and similar repositories for neuraldecipher
Users that are interested in neuraldecipher are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- ☆17Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆27Updated 4 years ago
- ☆40Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆47Updated 5 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 8 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆29Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago