undeadpixel / reinvent-gdb13Links
A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
☆30Updated 6 years ago
Alternatives and similar repositories for reinvent-gdb13
Users that are interested in reinvent-gdb13 are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆75Updated 3 years ago
- ☆31Updated 7 years ago
- ☆39Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆28Updated 3 years ago
- pythonic interface to virtual screening software☆90Updated last month
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- ☆21Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆82Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Graph-based generative model☆25Updated 6 years ago
- ☆47Updated 5 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆30Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 4 months ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆92Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago