dakoner / keras-moleculesLinks
Autoencoder network for learning a continuous representation of molecular structures.
☆28Updated 9 years ago
Alternatives and similar repositories for keras-molecules
Users that are interested in keras-molecules are comparing it to the libraries listed below
Sorting:
- Graph-based genetic algorithm☆93Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆26Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 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
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Three-dimensional force fields fingerprints☆27Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- ☆67Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆91Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆52Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 7 months ago
- ☆109Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- ☆45Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆62Updated 2 years ago
- ☆77Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- ☆56Updated last year