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:
- Code for training machine learning model for reaction condition prediction☆43Updated 5 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆28Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆46Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆17Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- ☆46Updated 2 years ago
- ☆28Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- ☆27Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Ligand bioactivity prediction☆58Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- cime public repository☆33Updated 2 years ago
- ☆34Updated 3 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 5 months ago
- ☆25Updated 11 months ago
- ☆26Updated last year