connorcoley / retrosim
☆85Updated 7 years ago
Alternatives and similar repositories for retrosim:
Users that are interested in retrosim are comparing it to the libraries listed below
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆155Updated last year
- ☆95Updated 4 years ago
- ☆66Updated 5 years ago
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- ☆63Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- ☆69Updated 9 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆49Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago
- ☆68Updated 2 years ago
- ☆123Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 7 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- Baselines models for GuacaMol benchmarks☆137Updated last year
- ☆53Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆59Updated 5 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- ☆70Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year