connorcoley / retrosimLinks
☆86Updated 7 years ago
Alternatives and similar repositories for retrosim
Users that are interested in retrosim are comparing it to the libraries listed below
Sorting:
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- ☆109Updated 4 years ago
- ☆67Updated 5 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆161Updated 6 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 3 years ago
- ☆64Updated 4 years ago
- ☆113Updated 7 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- 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
- ☆67Updated 5 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆66Updated 6 years ago
- Text mining of chemical reactions☆112Updated last year
- 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
- ☆134Updated 3 years ago
- ☆75Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆64Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Transformer-based model for chemical reactions☆92Updated 8 months ago
- graph generative model for molecule☆40Updated 6 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- ☆45Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆144Updated last year