connorcoley / rexgen_direct
Template-free prediction of organic reaction outcomes
☆154Updated 5 years ago
Alternatives and similar repositories for rexgen_direct:
Users that are interested in rexgen_direct are comparing it to the libraries listed below
- ☆113Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆147Updated 6 years ago
- ☆124Updated 2 years ago
- ☆95Updated 4 years ago
- ☆85Updated 7 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆173Updated 3 years ago
- Novel molecules from a reference shape!☆84Updated last year
- ☆66Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆97Updated 4 years ago
- ☆161Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆125Updated 2 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
- Molecule Validation and Standardization☆169Updated 4 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
- ☆49Updated 7 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated last week
- Predicting reaction performance using machine learning☆55Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 7 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆60Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago