dakoner / keras-moleculesLinks
Autoencoder network for learning a continuous representation of molecular structures.
☆28Updated 8 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☆91Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- ☆37Updated 2 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51Updated 5 months ago
- ☆68Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months 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
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- pythonic interface to virtual screening software☆91Updated last month
- ☆26Updated last year
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 5 months ago
- CGRs, molecules and reactions manipulation☆49Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Conformer multi-instance machine Learning☆59Updated last month
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago